(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C22H25N9O7S3 — CID 173420084

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173420084) has the molecular formula C22H25N9O7S3 and a molecular weight of 623.70 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-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-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173420084
• Molecular Formula: C22H25N9O7S3
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.10
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Nc1nc(C(=NOC2C=CCCC2)C(=O)NC2C(=O)N3CC(CSc4nnnn4CC(=O)O)(C(=O)O)CS[C@H]23)cs1
• InChI: InChI=1S/C22H25N9O7S3/c23-20-24-12(7-39-20)14(27-38-11-4-2-1-3-5-11)16(34)25-15-17(35)30-8-22(19(36)37,9-40-18(15)30)10-41-21-26-28-29-31(21)6-13(32)33/h2,4,7,11,15,18H,1,3,5-6,8-10H2,(H2,23,24)(H,25,34)(H,32,33)(H,36,37)/t11?,15?,18-,22?/m1/s1
• InChIKey: CIIFUKOCUJERRO-FGUGUGOKSA-N
• XLogP: -0.11
• TPSA: 228.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-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-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173420084) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-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-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-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-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1nc(C(=NOC2C=CCCC2)C(=O)NC2C(=O)N3CC(CSc4nnnn4CC(=O)O)(C(=O)O)CS[C@H]23)cs1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is CIIFUKOCUJERRO-FGUGUGOKSA-N. The full InChI is InChI=1S/C22H25N9O7S3/c23-20-24-12(7-39-20)14(27-38-11-4-2-1-3-5-11)16(34)25-15-17(35)30-8-22(19(36)37,9-40-18(15)30)10-41-21-26-28-29-31(21)6-13(32)33/h2,4,7,11,15,18H,1,3,5-6,8-10H2,(H2,23,24)(H,25,34)(H,32,33)(H,36,37)/t11?,15?,18-,22?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 623.70 g/mol, XLogP of -0.11, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173420084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).