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

C28H30F2N2O5S2 — CID 167475430

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

4-[[2-[4-(4-tert-butylcyclohexen-1-yl)-3-fluoro-2-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (PubChem CID 167475430) has the molecular formula C28H30F2N2O5S2 and a molecular weight of 576.69 g/mol. Its IUPAC name is 4-[[2-[4-(4-tert-butylcyclohexen-1-yl)-3-fluoro-2-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-(4-tert-butylcyclohexen-1-yl)-3-fluoro-2-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
• PubChem CID: 167475430
• Molecular Formula: C28H30F2N2O5S2
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.16
• IUPAC Name: 4-[[2-[4-(4-tert-butylcyclohexen-1-yl)-3-fluoro-2-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)(C)C)CC3)c(F)c2C)n1
• InChI: InChI=1S/C28H30F2N2O5S2/c1-15-18(10-11-19(25(15)30)16-6-8-17(9-7-16)28(2,3)4)26-31-24(14-38-26)39(35,36)32-22-13-21(29)20(27(33)34)12-23(22)37-5/h6,10-14,17,32H,7-9H2,1-5H3,(H,33,34)
• InChIKey: ULBYJDQUPXBISG-UHFFFAOYSA-N
• XLogP: 7.13
• 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	576.69
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[4-(4-tert-butylcyclohexen-1-yl)-3-fluoro-2-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (CID 167475430) is 4-[[2-[4-(4-tert-butylcyclohexen-1-yl)-3-fluoro-2-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.

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

The canonical SMILES for 4-[[2-[4-(4-tert-butylcyclohexen-1-yl)-3-fluoro-2-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)(C)C)CC3)c(F)c2C)n1.

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

The InChIKey is ULBYJDQUPXBISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O5S2/c1-15-18(10-11-19(25(15)30)16-6-8-17(9-7-16)28(2,3)4)26-31-24(14-38-26)39(35,36)32-22-13-21(29)20(27(33)34)12-23(22)37-5/h6,10-14,17,32H,7-9H2,1-5H3,(H,33,34).

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

4-[[2-[4-(4-tert-butylcyclohexen-1-yl)-3-fluoro-2-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 576.69 g/mol, XLogP of 7.13, 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-tert-butylcyclohexen-1-yl)-3-fluoro-2-methylphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 167475430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).