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Also known as: 115065-79-7, (e)-5-(3-methylbut-2-enoxy)-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid, 102199-36-0, 2-pentenedioic acid, 2-[2-[[(phenylmethoxy)carbonyl]-, Ceftibuten sidechain", (e,z)-2-(2-benzyloxycarbonylamino-4-thiazol)-4-(3-methyl-2-butenyloxycarbonyl)-2-butenoic acid
Molecular Formula
C21H22N2O6S
Molecular Weight
430.5  g/mol
InChI Key
QSJNRPJXKFDFPH-LZYBPNLTSA-N

CAS 115065-79-7
1 2D Structure

CAS 115065-79-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(E)-5-(3-methylbut-2-enoxy)-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid
2.1.2 InChI
InChI=1S/C21H22N2O6S/c1-14(2)10-11-28-18(24)9-8-16(19(25)26)17-13-30-20(22-17)23-21(27)29-12-15-6-4-3-5-7-15/h3-8,10,13H,9,11-12H2,1-2H3,(H,25,26)(H,22,23,27)/b16-8+
2.1.3 InChI Key
QSJNRPJXKFDFPH-LZYBPNLTSA-N
2.1.4 Canonical SMILES
CC(=CCOC(=O)CC=C(C1=CSC(=N1)NC(=O)OCC2=CC=CC=C2)C(=O)O)C
2.1.5 Isomeric SMILES
CC(=CCOC(=O)C/C=C(\C1=CSC(=N1)NC(=O)OCC2=CC=CC=C2)/C(=O)O)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 115065-79-7

2. (e)-5-(3-methylbut-2-enoxy)-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic Acid

3. 102199-36-0

4. 2-pentenedioic Acid, 2-[2-[[(phenylmethoxy)carbonyl]-

5. Ceftibuten Sidechain"

6. (e,z)-2-(2-benzyloxycarbonylamino-4-thiazol)-4-(3-methyl-2-butenyloxycarbonyl)-2-butenoic Acid

7. 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioic Acid 5-(3-methyl-2-butenyl) Ester

8. Mfcd09750993

9. Zinc21297472

10. Akos015895857

11. Ds-18566

12. 657e195

13. (e)-2-(2-(((benzyloxy)carbonyl)amino)thiazol-4-yl)-5-((3-methylbut-2-en-1-yl)oxy)-5-oxopent-2-enoic Acid

14. (e)-2-(2-(((benzyloxy)carbonyl)amino)thiazol-4-yl)-5-((3-methylbut-2-en-1-yl)oxy)-5-oxopent-2-enoicacid

15. 2-[2-[[(benzyloxy)carbonyl]amino]-4-thiazolyl]-5-[(3-methyl-2-butenyl)oxy]-5-oxo-2-pentenoic Acid

16. 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioic Acid 5-(3-methyl-2-butenyl)ester

17. Ez,z)-2-(2-benzyloxycarbonylamino-4-thiazol)-4-(3-methyl-2-butenyloxycarbonyl)-2-butenoic Acid

2.3 Create Date
2008-06-26
3 Chemical and Physical Properties
Molecular Weight 430.5 g/mol
Molecular Formula C21H22N2O6S
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass430.11985760 g/mol
Monoisotopic Mass430.11985760 g/mol
Topological Polar Surface Area143 Ų
Heavy Atom Count30
Formal Charge0
Complexity668
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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