(6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H27FN8O8S — CID 173320399

About (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173320399) has the molecular formula C31H27FN8O8S and a molecular weight of 690.67 g/mol. Its IUPAC name is (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173320399
• Molecular Formula: C31H27FN8O8S
• Molecular Weight: 690.67 g/mol
• Exact Mass: 690.17
• IUPAC Name: (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C=C4CCN(c5cc[n+](CC(=O)Nc6ccc(O)c(F)c6)cc5)C4=O)CC[C@H]23)cs1
• InChI: InChI=1S/C31H27FN8O8S/c32-19-12-17(2-4-22(19)41)34-23(42)13-38-8-6-18(7-9-38)39-10-5-16(28(39)44)11-15-1-3-21-25(29(45)40(21)26(15)30(46)47)36-27(43)24(37-48)20-14-49-31(33)35-20/h2,4,6-9,11-12,14,21,25H,1,3,5,10,13H2,(H6-,33,34,35,36,37,41,42,43,46,47,48)/t21-,25+/m1/s1
• InChIKey: IVXFEPUDNAWQOI-BWKNWUBXSA-N
• XLogP: -0.47
• TPSA: 234.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.67
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173320399) is (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C=C4CCN(c5cc[n+](CC(=O)Nc6ccc(O)c(F)c6)cc5)C4=O)CC[C@H]23)cs1.

What is the InChIKey of (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IVXFEPUDNAWQOI-BWKNWUBXSA-N. The full InChI is InChI=1S/C31H27FN8O8S/c32-19-12-17(2-4-22(19)41)34-23(42)13-38-8-6-18(7-9-38)39-10-5-16(28(39)44)11-15-1-3-21-25(29(45)40(21)26(15)30(46)47)36-27(43)24(37-48)20-14-49-31(33)35-20/h2,4,6-9,11-12,14,21,25H,1,3,5,10,13H2,(H6-,33,34,35,36,37,41,42,43,46,47,48)/t21-,25+/m1/s1.

What are the key properties of (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 690.67 g/mol, XLogP of -0.47, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173320399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).