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

C26H23F5N2O6S2 — CID 167476122

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

4-[[2-[3-ethoxy-2-fluoro-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (PubChem CID 167476122) has the molecular formula C26H23F5N2O6S2 and a molecular weight of 618.60 g/mol. Its IUPAC name is 4-[[2-[3-ethoxy-2-fluoro-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-ethoxy-2-fluoro-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
• PubChem CID: 167476122
• Molecular Formula: C26H23F5N2O6S2
• Molecular Weight: 618.60 g/mol
• Exact Mass: 618.09
• IUPAC Name: 4-[[2-[3-ethoxy-2-fluoro-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
• SMILES: CCOc1c(C2=CCC(C(F)(F)F)CC2)ccc(-c2nc(S(=O)(=O)Nc3cc(F)c(C(=O)O)cc3OC)cs2)c1F
• InChI: InChI=1S/C26H23F5N2O6S2/c1-3-39-23-15(13-4-6-14(7-5-13)26(29,30)31)8-9-16(22(23)28)24-32-21(12-40-24)41(36,37)33-19-11-18(27)17(25(34)35)10-20(19)38-2/h4,8-12,14,33H,3,5-7H2,1-2H3,(H,34,35)
• InChIKey: KCJZZEYQTIBIHC-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 114.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.60
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[3-ethoxy-2-fluoro-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (CID 167476122) is 4-[[2-[3-ethoxy-2-fluoro-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.

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

The canonical SMILES for 4-[[2-[3-ethoxy-2-fluoro-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is CCOc1c(C2=CCC(C(F)(F)F)CC2)ccc(-c2nc(S(=O)(=O)Nc3cc(F)c(C(=O)O)cc3OC)cs2)c1F.

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

The InChIKey is KCJZZEYQTIBIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N2O6S2/c1-3-39-23-15(13-4-6-14(7-5-13)26(29,30)31)8-9-16(22(23)28)24-32-21(12-40-24)41(36,37)33-19-11-18(27)17(25(34)35)10-20(19)38-2/h4,8-12,14,33H,3,5-7H2,1-2H3,(H,34,35).

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

4-[[2-[3-ethoxy-2-fluoro-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 618.60 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-ethoxy-2-fluoro-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 167476122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).