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

C26H27FN2O6S2 — CID 167475502

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

4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (PubChem CID 167475502) has the molecular formula C26H27FN2O6S2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
• PubChem CID: 167475502
• Molecular Formula: C26H27FN2O6S2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.13
• IUPAC Name: 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methoxyphenyl]-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(OC)c2)n1
• InChI: InChI=1S/C26H27FN2O6S2/c1-26(2)9-7-15(8-10-26)17-6-5-16(11-21(17)34-3)24-28-23(14-36-24)37(32,33)29-20-13-19(27)18(25(30)31)12-22(20)35-4/h5-7,11-14,29H,8-10H2,1-4H3,(H,30,31)
• InChIKey: XTPMOMZLKCCSIT-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 114.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (CID 167475502) is 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methoxyphenyl]-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-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?

The canonical SMILES for 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methoxyphenyl]-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(OC)c2)n1.

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

The InChIKey is XTPMOMZLKCCSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O6S2/c1-26(2)9-7-15(8-10-26)17-6-5-16(11-21(17)34-3)24-28-23(14-36-24)37(32,33)29-20-13-19(27)18(25(30)31)12-22(20)35-4/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-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?

4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 546.64 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 167475502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).