(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H25N7O5S3 — CID 177470192

About (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 177470192) has the molecular formula C21H25N7O5S3 and a molecular weight of 551.68 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 177470192
• Molecular Formula: C21H25N7O5S3
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.11
• IUPAC Name: (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CN(C)c3scc(C)[n+]3C)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C21H25N7O5S3/c1-5-33-25-13(12-9-35-20(22)23-12)16(29)24-14-17(30)28-15(19(31)32)11(8-34-18(14)28)6-26(3)21-27(4)10(2)7-36-21/h7,9,14,18H,5-6,8H2,1-4H3,(H3-,22,23,24,29,31,32)/b25-13+/t14?,18-/m1/s1
• InChIKey: DLHGOXCFHAOGFW-CKIMUACESA-N
• XLogP: -0.80
• TPSA: 157.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 177470192) is (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CN(C)c3scc(C)[n+]3C)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DLHGOXCFHAOGFW-CKIMUACESA-N. The full InChI is InChI=1S/C21H25N7O5S3/c1-5-33-25-13(12-9-35-20(22)23-12)16(29)24-14-17(30)28-15(19(31)32)11(8-34-18(14)28)6-26(3)21-27(4)10(2)7-36-21/h7,9,14,18H,5-6,8H2,1-4H3,(H3-,22,23,24,29,31,32)/b25-13+/t14?,18-/m1/s1.

What are the key properties of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 551.68 g/mol, XLogP of -0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 177470192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).