CAS 155723-02-7

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C13H13N3O3S2/c1-6-8(21-5-15-6)3-2-7-4-20-12-9(14)11(17)16(12)10(7)13(18)19/h2-3,5,9,12H,4,14H2,1H3,(H,18,19)/b3-2-/t9-,12-/m1/s1

2.1.3 InChI Key

SDEIKNWRVHSKQN-FSZPXCJPSA-N

2.1.4 Canonical SMILES

CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)N)SC2)C(=O)O

2.1.5 Isomeric SMILES

CC1=C(SC=N1)/C=C\C2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 155723-02-7

2. 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid, 7-amino-3-[(1z)-2-(4-methyl-5-thiazolyl)ethenyl]-8-oxo-, (6r,7r)-

3. Schembl12858472

4. Mfcd12407319

5. Zinc35995407

6. Akos025402141

7. Ac-5549

8. (6r,7r)-7-amino-3-[(1z)-2-(4-methyl-5-thiazolyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃N₃O₃S₂
Molecular Weight	323.4 g/mol
XLogP3	-1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	323.03983363 g/mol
Monoisotopic Mass	323.03983363 g/mol
Topological Polar Surface Area	150 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	549
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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