(6R)-3-[[1-(2-carboxy-2-hydroxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C23H24N10O9S3 — CID 173411415

About (6R)-3-[[1-(2-carboxy-2-hydroxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-[[1-(2-carboxy-2-hydroxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173411415) has the molecular formula C23H24N10O9S3 and a molecular weight of 680.71 g/mol. Its IUPAC name is (6R)-3-[[1-(2-carboxy-2-hydroxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[1-(2-carboxy-2-hydroxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173411415
• Molecular Formula: C23H24N10O9S3
• Molecular Weight: 680.71 g/mol
• Exact Mass: 680.09
• IUPAC Name: (6R)-3-[[1-(2-carboxy-2-hydroxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: O=CNc1nc(C(=NOC2C=CCC2)C(=O)NC2C(=O)N3CC(CSc4nnnn4CC(=NO)C(=O)O)(C(=O)O)CS[C@H]23)cs1
• InChI: InChI=1S/C23H24N10O9S3/c34-10-24-21-25-13(6-43-21)14(29-42-11-3-1-2-4-11)16(35)26-15-17(36)32-7-23(20(39)40,8-44-18(15)32)9-45-22-27-30-31-33(22)5-12(28-41)19(37)38/h1,3,6,10-11,15,18,41H,2,4-5,7-9H2,(H,26,35)(H,37,38)(H,39,40)(H,24,25,34)/t11?,15?,18-,23?/m1/s1
• InChIKey: URFXTWZGMLNNIV-MDBURZPJSA-N
• XLogP: -0.68
• TPSA: 263.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.71
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[[1-(2-carboxy-2-hydroxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-[[1-(2-carboxy-2-hydroxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173411415) is (6R)-3-[[1-(2-carboxy-2-hydroxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-[[1-(2-carboxy-2-hydroxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-[[1-(2-carboxy-2-hydroxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=CNc1nc(C(=NOC2C=CCC2)C(=O)NC2C(=O)N3CC(CSc4nnnn4CC(=NO)C(=O)O)(C(=O)O)CS[C@H]23)cs1.

What is the InChIKey of (6R)-3-[[1-(2-carboxy-2-hydroxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is URFXTWZGMLNNIV-MDBURZPJSA-N. The full InChI is InChI=1S/C23H24N10O9S3/c34-10-24-21-25-13(6-43-21)14(29-42-11-3-1-2-4-11)16(35)26-15-17(36)32-7-23(20(39)40,8-44-18(15)32)9-45-22-27-30-31-33(22)5-12(28-41)19(37)38/h1,3,6,10-11,15,18,41H,2,4-5,7-9H2,(H,26,35)(H,37,38)(H,39,40)(H,24,25,34)/t11?,15?,18-,23?/m1/s1.

What are the key properties of (6R)-3-[[1-(2-carboxy-2-hydroxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-[[1-(2-carboxy-2-hydroxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 680.71 g/mol, XLogP of -0.68, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-(2-carboxy-2-hydroxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173411415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).