(6S,7R)-7-[[(2Z)-2-[2-(2-chloroacetyl)imino-3-hydroxy-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H22ClN7O7S2 — CID 88500518

About (6S,7R)-7-[[(2Z)-2-[2-(2-chloroacetyl)imino-3-hydroxy-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S,7R)-7-[[(2Z)-2-[2-(2-chloroacetyl)imino-3-hydroxy-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88500518) has the molecular formula C24H22ClN7O7S2 and a molecular weight of 620.07 g/mol. Its IUPAC name is (6S,7R)-7-[[(2Z)-2-[2-(2-chloroacetyl)imino-3-hydroxy-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S,7R)-7-[[(2Z)-2-[2-(2-chloroacetyl)imino-3-hydroxy-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88500518
• Molecular Formula: C24H22ClN7O7S2
• Molecular Weight: 620.07 g/mol
• Exact Mass: 619.07
• IUPAC Name: (6S,7R)-7-[[(2Z)-2-[2-(2-chloroacetyl)imino-3-hydroxy-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-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+]3ccn4ccccc43)CS[C@@H]12)c1cs/c(=N\C(=O)CCl)n1O
• InChI: InChI=1S/C24H22ClN7O7S2/c1-2-39-28-17(14-12-41-24(32(14)38)26-15(33)9-25)20(34)27-18-21(35)31-19(23(36)37)13(11-40-22(18)31)10-30-8-7-29-6-4-3-5-16(29)30/h3-8,12,18,22,38H,2,9-11H2,1H3,(H-,27,34,36,37)/b26-24-,28-17-/t18-,22+/m1/s1
• InChIKey: ABMGPDQWVJOSRO-KRDSFVIGSA-N
• XLogP: -1.16
• TPSA: 174.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.07
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', '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-(2-chloroacetyl)imino-3-hydroxy-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6S,7R)-7-[[(2Z)-2-[2-(2-chloroacetyl)imino-3-hydroxy-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88500518) is (6S,7R)-7-[[(2Z)-2-[2-(2-chloroacetyl)imino-3-hydroxy-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6S,7R)-7-[[(2Z)-2-[2-(2-chloroacetyl)imino-3-hydroxy-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6S,7R)-7-[[(2Z)-2-[2-(2-chloroacetyl)imino-3-hydroxy-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-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+]3ccn4ccccc43)CS[C@@H]12)c1cs/c(=N\C(=O)CCl)n1O.

What is the InChIKey of (6S,7R)-7-[[(2Z)-2-[2-(2-chloroacetyl)imino-3-hydroxy-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ABMGPDQWVJOSRO-KRDSFVIGSA-N. The full InChI is InChI=1S/C24H22ClN7O7S2/c1-2-39-28-17(14-12-41-24(32(14)38)26-15(33)9-25)20(34)27-18-21(35)31-19(23(36)37)13(11-40-22(18)31)10-30-8-7-29-6-4-3-5-16(29)30/h3-8,12,18,22,38H,2,9-11H2,1H3,(H-,27,34,36,37)/b26-24-,28-17-/t18-,22+/m1/s1.

What are the key properties of (6S,7R)-7-[[(2Z)-2-[2-(2-chloroacetyl)imino-3-hydroxy-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6S,7R)-7-[[(2Z)-2-[2-(2-chloroacetyl)imino-3-hydroxy-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 620.07 g/mol, XLogP of -1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[(2Z)-2-[2-(2-chloroacetyl)imino-3-hydroxy-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88500518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).