(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C21H20FN9O5S3 — CID 173420767

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173420767) has the molecular formula C21H20FN9O5S3 and a molecular weight of 593.65 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173420767
• Molecular Formula: C21H20FN9O5S3
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.07
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Nc1nc(C(=NOCc2ccc(F)cc2)C(=O)NC2C(=O)N3CC(CSc4nn[nH]n4)(C(=O)O)CS[C@H]23)cs1
• InChI: InChI=1S/C21H20FN9O5S3/c22-11-3-1-10(2-4-11)5-36-28-13(12-6-37-19(23)24-12)15(32)25-14-16(33)31-7-21(18(34)35,8-38-17(14)31)9-39-20-26-29-30-27-20/h1-4,6,14,17H,5,7-9H2,(H2,23,24)(H,25,32)(H,34,35)(H,26,27,29,30)/t14?,17-,21?/m1/s1
• InChIKey: BIAOJSIUTDFNPK-CXJKMVGQSA-N
• XLogP: 0.56
• TPSA: 201.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173420767) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1nc(C(=NOCc2ccc(F)cc2)C(=O)NC2C(=O)N3CC(CSc4nn[nH]n4)(C(=O)O)CS[C@H]23)cs1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is BIAOJSIUTDFNPK-CXJKMVGQSA-N. The full InChI is InChI=1S/C21H20FN9O5S3/c22-11-3-1-10(2-4-11)5-36-28-13(12-6-37-19(23)24-12)15(32)25-14-16(33)31-7-21(18(34)35,8-38-17(14)31)9-39-20-26-29-30-27-20/h1-4,6,14,17H,5,7-9H2,(H2,23,24)(H,25,32)(H,34,35)(H,26,27,29,30)/t14?,17-,21?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 593.65 g/mol, XLogP of 0.56, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173420767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).