4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid

C26H27FN2O5S2 — CID 167475426

About 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid

4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (PubChem CID 167475426) has the molecular formula C26H27FN2O5S2 and a molecular weight of 530.64 g/mol. Its IUPAC name is 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
• PubChem CID: 167475426
• Molecular Formula: C26H27FN2O5S2
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.13
• IUPAC Name: 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3=CCC(C)(C)CC3)c(C)c2)n1
• InChI: InChI=1S/C26H27FN2O5S2/c1-15-11-17(5-6-18(15)16-7-9-26(2,3)10-8-16)24-28-23(14-35-24)36(32,33)29-21-13-20(27)19(25(30)31)12-22(21)34-4/h5-7,11-14,29H,8-10H2,1-4H3,(H,30,31)
• InChIKey: JGXFTLWBGCTNIG-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (CID 167475426) is 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.

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

The canonical SMILES for 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3=CCC(C)(C)CC3)c(C)c2)n1.

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

The InChIKey is JGXFTLWBGCTNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O5S2/c1-15-11-17(5-6-18(15)16-7-9-26(2,3)10-8-16)24-28-23(14-35-24)36(32,33)29-21-13-20(27)19(25(30)31)12-22(21)34-4/h5-7,11-14,29H,8-10H2,1-4H3,(H,30,31).

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

4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 530.64 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 167475426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).