5-[[3,5-difluoro-4-[[2-(3-methyltriazol-3-ium-1-yl)acetyl]amino]phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid

C15H13F2N6O5S2+ — CID 150215753

About 5-[[3,5-difluoro-4-[[2-(3-methyltriazol-3-ium-1-yl)acetyl]amino]phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid

5-[[3,5-difluoro-4-[[2-(3-methyltriazol-3-ium-1-yl)acetyl]amino]phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 150215753) has the molecular formula C15H13F2N6O5S2+ and a molecular weight of 459.44 g/mol. Its IUPAC name is 5-[[3,5-difluoro-4-[[2-(3-methyltriazol-3-ium-1-yl)acetyl]amino]phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[3,5-difluoro-4-[[2-(3-methyltriazol-3-ium-1-yl)acetyl]amino]phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 150215753
• Molecular Formula: C15H13F2N6O5S2+
• Molecular Weight: 459.44 g/mol
• Exact Mass: 459.04
• IUPAC Name: 5-[[3,5-difluoro-4-[[2-(3-methyltriazol-3-ium-1-yl)acetyl]amino]phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
• SMILES: C[n+]1ccn(CC(=O)Nc2c(F)cc(S(=O)(=O)Nc3scnc3C(=O)O)cc2F)n1
• InChI: InChI=1S/C15H12F2N6O5S2/c1-22-2-3-23(21-22)6-11(24)19-12-9(16)4-8(5-10(12)17)30(27,28)20-14-13(15(25)26)18-7-29-14/h2-5,7,20H,6H2,1H3,(H-,19,24,25,26)/p+1
• InChIKey: FSLDCWYSCVUVRB-UHFFFAOYSA-O
• XLogP: 0.58
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.44
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-difluoro-4-[[2-(3-methyltriazol-3-ium-1-yl)acetyl]amino]phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 5-[[3,5-difluoro-4-[[2-(3-methyltriazol-3-ium-1-yl)acetyl]amino]phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (CID 150215753) is 5-[[3,5-difluoro-4-[[2-(3-methyltriazol-3-ium-1-yl)acetyl]amino]phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 5-[[3,5-difluoro-4-[[2-(3-methyltriazol-3-ium-1-yl)acetyl]amino]phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 5-[[3,5-difluoro-4-[[2-(3-methyltriazol-3-ium-1-yl)acetyl]amino]phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is C[n+]1ccn(CC(=O)Nc2c(F)cc(S(=O)(=O)Nc3scnc3C(=O)O)cc2F)n1.

What is the InChIKey of 5-[[3,5-difluoro-4-[[2-(3-methyltriazol-3-ium-1-yl)acetyl]amino]phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?

The InChIKey is FSLDCWYSCVUVRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12F2N6O5S2/c1-22-2-3-23(21-22)6-11(24)19-12-9(16)4-8(5-10(12)17)30(27,28)20-14-13(15(25)26)18-7-29-14/h2-5,7,20H,6H2,1H3,(H-,19,24,25,26)/p+1.

What are the key properties of 5-[[3,5-difluoro-4-[[2-(3-methyltriazol-3-ium-1-yl)acetyl]amino]phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?

5-[[3,5-difluoro-4-[[2-(3-methyltriazol-3-ium-1-yl)acetyl]amino]phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 459.44 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-difluoro-4-[[2-(3-methyltriazol-3-ium-1-yl)acetyl]amino]phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 150215753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).