7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H26ClN7O11S2 — CID 163288660

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethoxyiminomethyl]-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-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 163288660) has the molecular formula C26H26ClN7O11S2 and a molecular weight of 712.12 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethoxyiminomethyl]-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-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 163288660
• Molecular Formula: C26H26ClN7O11S2
• Molecular Weight: 712.12 g/mol
• Exact Mass: 711.08
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethoxyiminomethyl]-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=NOCCNC(=O)c3ccc(O)c(O)c3Cl)CSC12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C26H26ClN7O11S2/c1-26(2,24(42)43)45-33-15(12-9-47-25(28)31-12)20(38)32-16-21(39)34-17(23(40)41)10(8-46-22(16)34)7-30-44-6-5-29-19(37)11-3-4-13(35)18(36)14(11)27/h3-4,7,9,16,22,35-36H,5-6,8H2,1-2H3,(H2,28,31)(H,29,37)(H,32,38)(H,40,41)(H,42,43)/b30-7?,33-15-
• InChIKey: LOGUSHCLTJWVIG-OWAIQJQMSA-N
• XLogP: 0.54
• TPSA: 275.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.12
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethoxyiminomethyl]-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-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 163288660) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethoxyiminomethyl]-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-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethoxyiminomethyl]-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-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethoxyiminomethyl]-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=NOCCNC(=O)c3ccc(O)c(O)c3Cl)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-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LOGUSHCLTJWVIG-OWAIQJQMSA-N. The full InChI is InChI=1S/C26H26ClN7O11S2/c1-26(2,24(42)43)45-33-15(12-9-47-25(28)31-12)20(38)32-16-21(39)34-17(23(40)41)10(8-46-22(16)34)7-30-44-6-5-29-19(37)11-3-4-13(35)18(36)14(11)27/h3-4,7,9,16,22,35-36H,5-6,8H2,1-2H3,(H2,28,31)(H,29,37)(H,32,38)(H,40,41)(H,42,43)/b30-7?,33-15-.

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethoxyiminomethyl]-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-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 712.12 g/mol, XLogP of 0.54, 13 rotatable bonds, 7 hydrogen bond donors, and 15 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-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 163288660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).