(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[5-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H26N9O6S3+ — CID 139879667

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[5-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[5-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139879667) has the molecular formula C24H26N9O6S3+ and a molecular weight of 632.73 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[5-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[5-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139879667
• Molecular Formula: C24H26N9O6S3+
• Molecular Weight: 632.73 g/mol
• Exact Mass: 632.12
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[5-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/OC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4cc5sccn5c4CNC=O)CS[C@H]23)ns1
• InChI: InChI=1S/C24H25N9O6S3/c25-24-28-19(30-42-24)16(29-39-13-3-1-2-4-13)20(35)27-17-21(36)33-18(23(37)38)12(10-41-22(17)33)8-31-9-15-32(5-6-40-15)14(31)7-26-11-34/h5-6,9,11,13,17,22H,1-4,7-8,10H2,(H4-,25,26,27,28,30,34,35,37,38)/p+1/b29-16-/t17-,22-/m1/s1
• InChIKey: ODQSCJIMNWPDJG-MXVSCFGNSA-O
• XLogP: 0.07
• TPSA: 197.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.73
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[5-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[5-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139879667) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[5-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[5-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/OC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4cc5sccn5c4CNC=O)CS[C@H]23)ns1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[5-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ODQSCJIMNWPDJG-MXVSCFGNSA-O. The full InChI is InChI=1S/C24H25N9O6S3/c25-24-28-19(30-42-24)16(29-39-13-3-1-2-4-13)20(35)27-17-21(36)33-18(23(37)38)12(10-41-22(17)33)8-31-9-15-32(5-6-40-15)14(31)7-26-11-34/h5-6,9,11,13,17,22H,1-4,7-8,10H2,(H4-,25,26,27,28,30,34,35,37,38)/p+1/b29-16-/t17-,22-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[5-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 632.73 g/mol, XLogP of 0.07, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[5-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139879667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).