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

C29H25F2N6O9S3+ — CID 152746049

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

7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(2,5-difluoro-3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[3-(4-methylsulfanylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 152746049) has the molecular formula C29H25F2N6O9S3+ and a molecular weight of 735.75 g/mol. Its IUPAC name is 7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(2,5-difluoro-3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[3-(4-methylsulfanylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(2,5-difluoro-3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[3-(4-methylsulfanylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 152746049
• Molecular Formula: C29H25F2N6O9S3+
• Molecular Weight: 735.75 g/mol
• Exact Mass: 735.08
• IUPAC Name: 7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(2,5-difluoro-3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[3-(4-methylsulfanylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CSc1cc[n+](CC=CC2=C(C(=O)O)N3C(=O)C(NC(=O)C=NOC(C(=O)O)(c4csc(N)n4)c4cc(F)c(O)c(O)c4F)C3SC2)cc1
• InChI: InChI=1S/C29H24F2N6O9S3/c1-47-14-4-7-36(8-5-14)6-2-3-13-11-48-25-20(24(41)37(25)21(13)26(42)43)35-18(38)10-33-46-29(27(44)45,17-12-49-28(32)34-17)15-9-16(30)22(39)23(40)19(15)31/h2-5,7-10,12,20,25H,6,11H2,1H3,(H6-,32,33,34,35,38,39,40,42,43,44,45)/p+1
• InChIKey: YAQSJOZYXCJBMU-UHFFFAOYSA-O
• XLogP: 1.75
• TPSA: 228.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.75
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(2,5-difluoro-3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[3-(4-methylsulfanylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(2,5-difluoro-3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[3-(4-methylsulfanylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 152746049) is 7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(2,5-difluoro-3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[3-(4-methylsulfanylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for 7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(2,5-difluoro-3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[3-(4-methylsulfanylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CSc1cc[n+](CC=CC2=C(C(=O)O)N3C(=O)C(NC(=O)C=NOC(C(=O)O)(c4csc(N)n4)c4cc(F)c(O)c(O)c4F)C3SC2)cc1.

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

The InChIKey is YAQSJOZYXCJBMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H24F2N6O9S3/c1-47-14-4-7-36(8-5-14)6-2-3-13-11-48-25-20(24(41)37(25)21(13)26(42)43)35-18(38)10-33-46-29(27(44)45,17-12-49-28(32)34-17)15-9-16(30)22(39)23(40)19(15)31/h2-5,7-10,12,20,25H,6,11H2,1H3,(H6-,32,33,34,35,38,39,40,42,43,44,45)/p+1.

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

7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(2,5-difluoro-3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[3-(4-methylsulfanylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 735.75 g/mol, XLogP of 1.75, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[(2-amino-1,3-thiazol-4-yl)-carboxy-(2,5-difluoro-3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[3-(4-methylsulfanylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 152746049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).