(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy(furan-2-yl)methoxy]iminoacetyl]amino]-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H22N6O8S2 — CID 88609863

About (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy(furan-2-yl)methoxy]iminoacetyl]amino]-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy(furan-2-yl)methoxy]iminoacetyl]amino]-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88609863) has the molecular formula C28H22N6O8S2 and a molecular weight of 634.65 g/mol. Its IUPAC name is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy(furan-2-yl)methoxy]iminoacetyl]amino]-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy(furan-2-yl)methoxy]iminoacetyl]amino]-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88609863
• Molecular Formula: C28H22N6O8S2
• Molecular Weight: 634.65 g/mol
• Exact Mass: 634.09
• IUPAC Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy(furan-2-yl)methoxy]iminoacetyl]amino]-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N/OC(C(=O)O)c2ccco2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4cccc5ccccc54)CS[C@@H]23)cs1
• InChI: InChI=1S/C28H22N6O8S2/c29-28-30-16(13-44-28)19(32-42-22(27(39)40)18-8-4-10-41-18)23(35)31-20-24(36)34-21(26(37)38)15(12-43-25(20)34)11-33-9-3-6-14-5-1-2-7-17(14)33/h1-10,13,20,22,25H,11-12H2,(H4-,29,30,31,35,37,38,39,40)/b32-19-/t20-,22?,25+/m1/s1
• InChIKey: JIHFEVOHSSAROC-RJMWQJICSA-N
• XLogP: 0.41
• TPSA: 204.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.65
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	3
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 (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy(furan-2-yl)methoxy]iminoacetyl]amino]-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy(furan-2-yl)methoxy]iminoacetyl]amino]-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88609863) is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy(furan-2-yl)methoxy]iminoacetyl]amino]-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy(furan-2-yl)methoxy]iminoacetyl]amino]-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy(furan-2-yl)methoxy]iminoacetyl]amino]-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N/OC(C(=O)O)c2ccco2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4cccc5ccccc54)CS[C@@H]23)cs1.

What is the InChIKey of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy(furan-2-yl)methoxy]iminoacetyl]amino]-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JIHFEVOHSSAROC-RJMWQJICSA-N. The full InChI is InChI=1S/C28H22N6O8S2/c29-28-30-16(13-44-28)19(32-42-22(27(39)40)18-8-4-10-41-18)23(35)31-20-24(36)34-21(26(37)38)15(12-43-25(20)34)11-33-9-3-6-14-5-1-2-7-17(14)33/h1-10,13,20,22,25H,11-12H2,(H4-,29,30,31,35,37,38,39,40)/b32-19-/t20-,22?,25+/m1/s1.

What are the key properties of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy(furan-2-yl)methoxy]iminoacetyl]amino]-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy(furan-2-yl)methoxy]iminoacetyl]amino]-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 634.65 g/mol, XLogP of 0.41, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy(furan-2-yl)methoxy]iminoacetyl]amino]-8-oxo-3-(quinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88609863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).