(6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(6-cyanoimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H20ClN8O5S2+ — CID 88500874

About (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(6-cyanoimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(6-cyanoimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88500874) has the molecular formula C23H20ClN8O5S2+ and a molecular weight of 588.05 g/mol. Its IUPAC name is (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(6-cyanoimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(6-cyanoimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88500874
• Molecular Formula: C23H20ClN8O5S2+
• Molecular Weight: 588.05 g/mol
• Exact Mass: 587.07
• IUPAC Name: (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(6-cyanoimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4cc(C#N)ccc43)CS[C@@H]12)c1nc(N)sc1Cl
• InChI: InChI=1S/C23H19ClN8O5S2/c1-2-37-29-15(14-18(24)39-23(26)28-14)19(33)27-16-20(34)32-17(22(35)36)12(10-38-21(16)32)9-31-6-5-30-8-11(7-25)3-4-13(30)31/h3-6,8,16,21H,2,9-10H2,1H3,(H3-,26,27,28,33,35,36)/p+1/b29-15-/t16-,21+/m1/s1
• InChIKey: ALUXSDRANNVBCJ-RLERTZQTSA-O
• XLogP: 0.97
• TPSA: 179.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.05
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(6-cyanoimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(6-cyanoimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88500874) is (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(6-cyanoimidazo[1,2-a]pyridin-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 (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(6-cyanoimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(6-cyanoimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4cc(C#N)ccc43)CS[C@@H]12)c1nc(N)sc1Cl.

What is the InChIKey of (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(6-cyanoimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ALUXSDRANNVBCJ-RLERTZQTSA-O. The full InChI is InChI=1S/C23H19ClN8O5S2/c1-2-37-29-15(14-18(24)39-23(26)28-14)19(33)27-16-20(34)32-17(22(35)36)12(10-38-21(16)32)9-31-6-5-30-8-11(7-25)3-4-13(30)31/h3-6,8,16,21H,2,9-10H2,1H3,(H3-,26,27,28,33,35,36)/p+1/b29-15-/t16-,21+/m1/s1.

What are the key properties of (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(6-cyanoimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(6-cyanoimidazo[1,2-a]pyridin-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 588.05 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(6-cyanoimidazo[1,2-a]pyridin-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 88500874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).