ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

C31H23F4N3O4S3 — CID 144551802

About ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (PubChem CID 144551802) has the molecular formula C31H23F4N3O4S3 and a molecular weight of 673.74 g/mol. Its IUPAC name is ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

• Compound Name: ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• PubChem CID: 144551802
• Molecular Formula: C31H23F4N3O4S3
• Molecular Weight: 673.74 g/mol
• Exact Mass: 673.08
• IUPAC Name: ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• SMILES: CC.Cc1ccc2nc(-c3ccc4nc(-c5ccc(NC(=O)c6cccc(C(F)(F)F)c6F)cc5)sc4c3)sc2c1S(=O)(=O)O
• InChI: InChI=1S/C29H17F4N3O4S3.C2H6/c1-14-5-11-21-24(25(14)43(38,39)40)42-28(36-21)16-8-12-20-22(13-16)41-27(35-20)15-6-9-17(10-7-15)34-26(37)18-3-2-4-19(23(18)30)29(31,32)33;1-2/h2-13H,1H3,(H,34,37)(H,38,39,40);1-2H3
• InChIKey: UQONFFTYSQYQLV-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.74
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The IUPAC name of ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (CID 144551802) is ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

What is the SMILES notation for ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The canonical SMILES for ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is CC.Cc1ccc2nc(-c3ccc4nc(-c5ccc(NC(=O)c6cccc(C(F)(F)F)c6F)cc5)sc4c3)sc2c1S(=O)(=O)O.

What is the InChIKey of ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The InChIKey is UQONFFTYSQYQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F4N3O4S3.C2H6/c1-14-5-11-21-24(25(14)43(38,39)40)42-28(36-21)16-8-12-20-22(13-16)41-27(35-20)15-6-9-17(10-7-15)34-26(37)18-3-2-4-19(23(18)30)29(31,32)33;1-2/h2-13H,1H3,(H,34,37)(H,38,39,40);1-2H3.

What are the key properties of ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 673.74 g/mol, XLogP of 9.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 144551802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).