2-fluoro-4-[[2-[2-fluoro-3-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid

C25H21F5N2O5S2 — CID 167475428

About 2-fluoro-4-[[2-[2-fluoro-3-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid

2-fluoro-4-[[2-[2-fluoro-3-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid (PubChem CID 167475428) has the molecular formula C25H21F5N2O5S2 and a molecular weight of 588.58 g/mol. Its IUPAC name is 2-fluoro-4-[[2-[2-fluoro-3-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-fluoro-4-[[2-[2-fluoro-3-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
• PubChem CID: 167475428
• Molecular Formula: C25H21F5N2O5S2
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.08
• IUPAC Name: 2-fluoro-4-[[2-[2-fluoro-3-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3=CCC(C(F)(F)F)CC3)c(C)c2F)n1
• InChI: InChI=1S/C25H21F5N2O5S2/c1-12-15(13-3-5-14(6-4-13)25(28,29)30)7-8-16(22(12)27)23-31-21(11-38-23)39(35,36)32-19-10-18(26)17(24(33)34)9-20(19)37-2/h3,7-11,14,32H,4-6H2,1-2H3,(H,33,34)
• InChIKey: KCCWMSZNOVELGL-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[2-[2-fluoro-3-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?

The IUPAC name of 2-fluoro-4-[[2-[2-fluoro-3-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid (CID 167475428) is 2-fluoro-4-[[2-[2-fluoro-3-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid.

What is the SMILES notation for 2-fluoro-4-[[2-[2-fluoro-3-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?

The canonical SMILES for 2-fluoro-4-[[2-[2-fluoro-3-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3=CCC(C(F)(F)F)CC3)c(C)c2F)n1.

What is the InChIKey of 2-fluoro-4-[[2-[2-fluoro-3-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?

The InChIKey is KCCWMSZNOVELGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N2O5S2/c1-12-15(13-3-5-14(6-4-13)25(28,29)30)7-8-16(22(12)27)23-31-21(11-38-23)39(35,36)32-19-10-18(26)17(24(33)34)9-20(19)37-2/h3,7-11,14,32H,4-6H2,1-2H3,(H,33,34).

What are the key properties of 2-fluoro-4-[[2-[2-fluoro-3-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?

2-fluoro-4-[[2-[2-fluoro-3-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid has a molecular weight of 588.58 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[[2-[2-fluoro-3-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid is sourced from PubChem (CID 167475428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).