(6R)-7-[[(2Z)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H20N7O9S2+ — CID 88739867

About (6R)-7-[[(2Z)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88739867) has the molecular formula C22H20N7O9S2+ and a molecular weight of 590.58 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88739867
• Molecular Formula: C22H20N7O9S2+
• Molecular Weight: 590.58 g/mol
• Exact Mass: 590.08
• IUPAC Name: (6R)-7-[[(2Z)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=CNc1ccc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OCC(=O)O)c4csc(NC=O)n4)[C@H]3SC2)c1
• InChI: InChI=1S/C22H19N7O9S2/c30-9-23-12-2-1-3-28(5-12)4-11-7-39-20-16(19(35)29(20)17(11)21(36)37)26-18(34)15(27-38-6-14(32)33)13-8-40-22(25-13)24-10-31/h1-3,5,8-10,16,20H,4,6-7H2,(H4-,23,24,25,26,30,31,32,33,34,36,37)/p+1/b27-15-/t16?,20-/m1/s1
• InChIKey: REMIYMBICZQXGI-RAJKUQGASA-O
• XLogP: -1.19
• TPSA: 220.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.58
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-[[(2Z)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88739867) is (6R)-7-[[(2Z)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=CNc1ccc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OCC(=O)O)c4csc(NC=O)n4)[C@H]3SC2)c1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is REMIYMBICZQXGI-RAJKUQGASA-O. The full InChI is InChI=1S/C22H19N7O9S2/c30-9-23-12-2-1-3-28(5-12)4-11-7-39-20-16(19(35)29(20)17(11)21(36)37)26-18(34)15(27-38-6-14(32)33)13-8-40-22(25-13)24-10-31/h1-3,5,8-10,16,20H,4,6-7H2,(H4-,23,24,25,26,30,31,32,33,34,36,37)/p+1/b27-15-/t16?,20-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 590.58 g/mol, XLogP of -1.19, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88739867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).