(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[3-carbamoyl-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-carboxylate

C22H22N10O7S3 — CID 139879742

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[3-carbamoyl-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-carboxylate

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[3-carbamoyl-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-carboxylate (PubChem CID 139879742) has the molecular formula C22H22N10O7S3 and a molecular weight of 634.68 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[3-carbamoyl-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-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[3-carbamoyl-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-carboxylate
• PubChem CID: 139879742
• Molecular Formula: C22H22N10O7S3
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.08
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[3-carbamoyl-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-carboxylate
• SMILES: CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc4scc(C(N)=O)n4c3CNC=O)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C22H22N10O7S3/c1-2-39-28-13(17-27-22(24)42-29-17)18(35)26-14-19(36)32-15(21(37)38)9(6-41-20(14)32)4-30-5-12-31(11(30)3-25-8-33)10(7-40-12)16(23)34/h5,7-8,14,20H,2-4,6H2,1H3,(H6-,23,24,25,26,27,29,33,34,35,37,38)/b28-13-/t14-,20-/m1/s1
• InChIKey: ASKGBOWLHFNRNJ-QDUDRHGOSA-N
• XLogP: -3.09
• TPSA: 243.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	-3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-ethoxyiminoacetyl]amino]-3-[[3-carbamoyl-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-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[3-carbamoyl-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-carboxylate (CID 139879742) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[3-carbamoyl-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-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[3-carbamoyl-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-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[3-carbamoyl-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-carboxylate is CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc4scc(C(N)=O)n4c3CNC=O)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[3-carbamoyl-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-carboxylate?

The InChIKey is ASKGBOWLHFNRNJ-QDUDRHGOSA-N. The full InChI is InChI=1S/C22H22N10O7S3/c1-2-39-28-13(17-27-22(24)42-29-17)18(35)26-14-19(36)32-15(21(37)38)9(6-41-20(14)32)4-30-5-12-31(11(30)3-25-8-33)10(7-40-12)16(23)34/h5,7-8,14,20H,2-4,6H2,1H3,(H6-,23,24,25,26,27,29,33,34,35,37,38)/b28-13-/t14-,20-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[3-carbamoyl-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-carboxylate?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[3-carbamoyl-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-carboxylate has a molecular weight of 634.68 g/mol, XLogP of -3.09, 12 rotatable bonds, 4 hydrogen bond donors, and 15 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-ethoxyiminoacetyl]amino]-3-[[3-carbamoyl-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-carboxylate is sourced from PubChem (CID 139879742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).