4-[[2-[2-(difluoromethyl)-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid

C26H25F3N2O3S2 — CID 167475801

About 4-[[2-[2-(difluoromethyl)-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid

4-[[2-[2-(difluoromethyl)-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid (PubChem CID 167475801) has the molecular formula C26H25F3N2O3S2 and a molecular weight of 534.63 g/mol. Its IUPAC name is 4-[[2-[2-(difluoromethyl)-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-(difluoromethyl)-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid
• PubChem CID: 167475801
• Molecular Formula: C26H25F3N2O3S2
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.13
• IUPAC Name: 4-[[2-[2-(difluoromethyl)-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)c(F)cc1NSc1csc(-c2ccc(C3=CCC(C)(C)CC3)cc2C(F)F)n1
• InChI: InChI=1S/C26H25F3N2O3S2/c1-26(2)8-6-14(7-9-26)15-4-5-16(17(10-15)23(28)29)24-30-22(13-35-24)36-31-20-12-19(27)18(25(32)33)11-21(20)34-3/h4-6,10-13,23,31H,7-9H2,1-3H3,(H,32,33)
• InChIKey: WEWXUMWAXJDKND-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(difluoromethyl)-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid?

The IUPAC name of 4-[[2-[2-(difluoromethyl)-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid (CID 167475801) is 4-[[2-[2-(difluoromethyl)-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid.

What is the SMILES notation for 4-[[2-[2-(difluoromethyl)-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid?

The canonical SMILES for 4-[[2-[2-(difluoromethyl)-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NSc1csc(-c2ccc(C3=CCC(C)(C)CC3)cc2C(F)F)n1.

What is the InChIKey of 4-[[2-[2-(difluoromethyl)-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid?

The InChIKey is WEWXUMWAXJDKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3S2/c1-26(2)8-6-14(7-9-26)15-4-5-16(17(10-15)23(28)29)24-30-22(13-35-24)36-31-20-12-19(27)18(25(32)33)11-21(20)34-3/h4-6,10-13,23,31H,7-9H2,1-3H3,(H,32,33).

What are the key properties of 4-[[2-[2-(difluoromethyl)-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid?

4-[[2-[2-(difluoromethyl)-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 534.63 g/mol, XLogP of 8.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(difluoromethyl)-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 167475801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).