(6S,7S)-7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C32H27N6O9S2+ — CID 57195793

About (6S,7S)-7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57195793) has the molecular formula C32H27N6O9S2+ and a molecular weight of 703.74 g/mol. Its IUPAC name is (6S,7S)-7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57195793
• Molecular Formula: C32H27N6O9S2+
• Molecular Weight: 703.74 g/mol
• Exact Mass: 703.13
• IUPAC Name: (6S,7S)-7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(ON=CC(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(C=CC[n+]4cccc5ccccc54)CS[C@@H]23)(C(=O)O)c2ccc(O)c(O)c2)cs1
• InChI: InChI=1S/C32H26N6O9S2/c33-31-35-23(16-49-31)32(30(45)46,19-9-10-21(39)22(40)13-19)47-34-14-24(41)36-25-27(42)38-26(29(43)44)18(15-48-28(25)38)7-4-12-37-11-3-6-17-5-1-2-8-20(17)37/h1-11,13-14,16,25,28H,12,15H2,(H6-,33,34,35,36,39,40,41,43,44,45,46)/p+1/t25-,28-,32?/m0/s1
• InChIKey: FCHBNERSYILQCD-OVULFZETSA-O
• XLogP: 1.90
• TPSA: 228.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.74
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 (6S,7S)-7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57195793) is (6S,7S)-7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(ON=CC(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(C=CC[n+]4cccc5ccccc54)CS[C@@H]23)(C(=O)O)c2ccc(O)c(O)c2)cs1.

What is the InChIKey of (6S,7S)-7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FCHBNERSYILQCD-OVULFZETSA-O. The full InChI is InChI=1S/C32H26N6O9S2/c33-31-35-23(16-49-31)32(30(45)46,19-9-10-21(39)22(40)13-19)47-34-14-24(41)36-25-27(42)38-26(29(43)44)18(15-48-28(25)38)7-4-12-37-11-3-6-17-5-1-2-8-20(17)37/h1-11,13-14,16,25,28H,12,15H2,(H6-,33,34,35,36,39,40,41,43,44,45,46)/p+1/t25-,28-,32?/m0/s1.

What are the key properties of (6S,7S)-7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 703.74 g/mol, XLogP of 1.90, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57195793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).