7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H22Cl2N6O10S2 — CID 135448954

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 135448954) has the molecular formula C27H22Cl2N6O10S2 and a molecular weight of 725.54 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 135448954
• Molecular Formula: C27H22Cl2N6O10S2
• Molecular Weight: 725.54 g/mol
• Exact Mass: 724.02
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C/c3cc(-c4cc(Cl)c(O)c(O)c4Cl)no3)CSC12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C27H22Cl2N6O10S2/c1-27(2,25(42)43)45-34-16(14-8-47-26(30)31-14)21(38)32-17-22(39)35-18(24(40)41)9(7-46-23(17)35)3-4-10-5-13(33-44-10)11-6-12(28)19(36)20(37)15(11)29/h3-6,8,17,23,36-37H,7H2,1-2H3,(H2,30,31)(H,32,38)(H,40,41)(H,42,43)/b4-3+,34-16-
• InChIKey: BIWOXMOWLFZMDB-PHPXIZEGSA-N
• XLogP: 3.13
• TPSA: 251.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.54
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 135448954) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C/c3cc(-c4cc(Cl)c(O)c(O)c4Cl)no3)CSC12)c1csc(N)n1)C(=O)O.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BIWOXMOWLFZMDB-PHPXIZEGSA-N. The full InChI is InChI=1S/C27H22Cl2N6O10S2/c1-27(2,25(42)43)45-34-16(14-8-47-26(30)31-14)21(38)32-17-22(39)35-18(24(40)41)9(7-46-23(17)35)3-4-10-5-13(33-44-10)11-6-12(28)19(36)20(37)15(11)29/h3-6,8,17,23,36-37H,7H2,1-2H3,(H2,30,31)(H,32,38)(H,40,41)(H,42,43)/b4-3+,34-16-.

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 725.54 g/mol, XLogP of 3.13, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 135448954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).