(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[1-(carboxymethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C27H26N6O9S3 — CID 173371148

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[1-(carboxymethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[1-(carboxymethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173371148) has the molecular formula C27H26N6O9S3 and a molecular weight of 674.74 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[1-(carboxymethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[1-(carboxymethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173371148
• Molecular Formula: C27H26N6O9S3
• Molecular Weight: 674.74 g/mol
• Exact Mass: 674.09
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[1-(carboxymethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: Nc1nc(C(=NOCc2ccc(O)c(O)c2)C(=O)NC2C(=O)N3CC(CSc4cc[n+](CC(=O)O)cc4)(C(=O)[O-])CS[C@H]23)cs1
• InChI: InChI=1S/C27H26N6O9S3/c28-26-29-16(10-43-26)20(31-42-9-14-1-2-17(34)18(35)7-14)22(38)30-21-23(39)33-11-27(25(40)41,13-45-24(21)33)12-44-15-3-5-32(6-4-15)8-19(36)37/h1-7,10,21,24H,8-9,11-13H2,(H6-,28,29,30,31,34,35,36,37,38,40,41)/t21?,24-,27?/m1/s1
• InChIKey: LCJKIEYALOFZDA-DSYMUFTKSA-N
• XLogP: -0.64
• TPSA: 231.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.74
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[1-(carboxymethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[1-(carboxymethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173371148) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[1-(carboxymethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[1-(carboxymethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[1-(carboxymethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is Nc1nc(C(=NOCc2ccc(O)c(O)c2)C(=O)NC2C(=O)N3CC(CSc4cc[n+](CC(=O)O)cc4)(C(=O)[O-])CS[C@H]23)cs1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[1-(carboxymethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is LCJKIEYALOFZDA-DSYMUFTKSA-N. The full InChI is InChI=1S/C27H26N6O9S3/c28-26-29-16(10-43-26)20(31-42-9-14-1-2-17(34)18(35)7-14)22(38)30-21-23(39)33-11-27(25(40)41,13-45-24(21)33)12-44-15-3-5-32(6-4-15)8-19(36)37/h1-7,10,21,24H,8-9,11-13H2,(H6-,28,29,30,31,34,35,36,37,38,40,41)/t21?,24-,27?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[1-(carboxymethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[1-(carboxymethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 674.74 g/mol, XLogP of -0.64, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[1-(carboxymethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173371148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).