(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(8-oxothiopyrano[2,3-b]pyrazin-6-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C21H17N7O6S4 — CID 173275694

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(8-oxothiopyrano[2,3-b]pyrazin-6-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(8-oxothiopyrano[2,3-b]pyrazin-6-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173275694) has the molecular formula C21H17N7O6S4 and a molecular weight of 591.68 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(8-oxothiopyrano[2,3-b]pyrazin-6-yl)sulfanylethenyl]-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-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(8-oxothiopyrano[2,3-b]pyrazin-6-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173275694
• Molecular Formula: C21H17N7O6S4
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.01
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(8-oxothiopyrano[2,3-b]pyrazin-6-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Nc1nc(C(=NO)C(=O)NC2C(=O)N3CC(C=CSc4cc(=O)c5nccnc5s4)(C(=O)O)CS[C@H]23)cs1
• InChI: InChI=1S/C21H17N7O6S4/c22-20-25-9(6-36-20)12(27-34)15(30)26-14-17(31)28-7-21(19(32)33,8-37-18(14)28)1-4-35-11-5-10(29)13-16(38-11)24-3-2-23-13/h1-6,14,18,34H,7-8H2,(H2,22,25)(H,26,30)(H,32,33)/t14?,18-,21?/m1/s1
• InChIKey: BXRXGBSLSSRNJQ-TUVDCLKLSA-N
• XLogP: 1.05
• TPSA: 201.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(8-oxothiopyrano[2,3-b]pyrazin-6-yl)sulfanylethenyl]-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-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(8-oxothiopyrano[2,3-b]pyrazin-6-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173275694) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(8-oxothiopyrano[2,3-b]pyrazin-6-yl)sulfanylethenyl]-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-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(8-oxothiopyrano[2,3-b]pyrazin-6-yl)sulfanylethenyl]-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-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(8-oxothiopyrano[2,3-b]pyrazin-6-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1nc(C(=NO)C(=O)NC2C(=O)N3CC(C=CSc4cc(=O)c5nccnc5s4)(C(=O)O)CS[C@H]23)cs1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(8-oxothiopyrano[2,3-b]pyrazin-6-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is BXRXGBSLSSRNJQ-TUVDCLKLSA-N. The full InChI is InChI=1S/C21H17N7O6S4/c22-20-25-9(6-36-20)12(27-34)15(30)26-14-17(31)28-7-21(19(32)33,8-37-18(14)28)1-4-35-11-5-10(29)13-16(38-11)24-3-2-23-13/h1-6,14,18,34H,7-8H2,(H2,22,25)(H,26,30)(H,32,33)/t14?,18-,21?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(8-oxothiopyrano[2,3-b]pyrazin-6-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(8-oxothiopyrano[2,3-b]pyrazin-6-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 591.68 g/mol, XLogP of 1.05, 7 rotatable bonds, 4 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-hydroxyiminoacetyl]amino]-8-oxo-3-[2-(8-oxothiopyrano[2,3-b]pyrazin-6-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173275694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).