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Chemistry

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Also known as: 115065-79-7, Ceftibuten sidechain, Dtxsid20697572, (e,z)-2-(2-benzyloxycarbonylamino-4-thiazol)-4-(3-methyl-2-butenyloxycarbonyl)-2-butenoic acid, Bcp12092, Ft-0687270

Molecular Formula

C₂₁H₂₂N₂O₆S

Molecular Weight

430.5 g/mol

InChI Key

QSJNRPJXKFDFPH-UHFFFAOYSA-N

1 2D Structure

Ceftibuten Sidechain

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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)

2.1.3 InChI Key

QSJNRPJXKFDFPH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=CCOC(=O)CC=C(C1=CSC(=N1)NC(=O)OCC2=CC=CC=C2)C(=O)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 115065-79-7

2. Ceftibuten Sidechain

3. Dtxsid20697572

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

5. Bcp12092

6. Ft-0687270

7. 2-(2-{[(benzyloxy)carbonyl]amino}-1,3-thiazol-4-yl)-5-[(3-methylbut-2-en-1-yl)oxy]-5-oxopent-2-enoic Acid

2.3 Create Date

2011-10-30

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₂N₂O₆S
Molecular Weight	430.5 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	11
Exact Mass	430.11985760 g/mol
Monoisotopic Mass	430.11985760 g/mol
Topological Polar Surface Area	143 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	668
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1