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

C30H34F2N2O6S2 — CID 167475371

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

4-[[2-[4-(4-tert-butylcyclohexen-1-yl)-2-fluoro-3-propan-2-yloxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (PubChem CID 167475371) has the molecular formula C30H34F2N2O6S2 and a molecular weight of 620.74 g/mol. Its IUPAC name is 4-[[2-[4-(4-tert-butylcyclohexen-1-yl)-2-fluoro-3-propan-2-yloxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-(4-tert-butylcyclohexen-1-yl)-2-fluoro-3-propan-2-yloxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
• PubChem CID: 167475371
• Molecular Formula: C30H34F2N2O6S2
• Molecular Weight: 620.74 g/mol
• Exact Mass: 620.18
• IUPAC Name: 4-[[2-[4-(4-tert-butylcyclohexen-1-yl)-2-fluoro-3-propan-2-yloxyphenyl]-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(OC(C)C)c2F)n1
• InChI: InChI=1S/C30H34F2N2O6S2/c1-16(2)40-27-19(17-7-9-18(10-8-17)30(3,4)5)11-12-20(26(27)32)28-33-25(15-41-28)42(37,38)34-23-14-22(31)21(29(35)36)13-24(23)39-6/h7,11-16,18,34H,8-10H2,1-6H3,(H,35,36)
• InChIKey: BEFSWBKLZGSRMI-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 114.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.74
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[4-(4-tert-butylcyclohexen-1-yl)-2-fluoro-3-propan-2-yloxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (CID 167475371) is 4-[[2-[4-(4-tert-butylcyclohexen-1-yl)-2-fluoro-3-propan-2-yloxyphenyl]-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)-2-fluoro-3-propan-2-yloxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?

The canonical SMILES for 4-[[2-[4-(4-tert-butylcyclohexen-1-yl)-2-fluoro-3-propan-2-yloxyphenyl]-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(OC(C)C)c2F)n1.

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

The InChIKey is BEFSWBKLZGSRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O6S2/c1-16(2)40-27-19(17-7-9-18(10-8-17)30(3,4)5)11-12-20(26(27)32)28-33-25(15-41-28)42(37,38)34-23-14-22(31)21(29(35)36)13-24(23)39-6/h7,11-16,18,34H,8-10H2,1-6H3,(H,35,36).

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

4-[[2-[4-(4-tert-butylcyclohexen-1-yl)-2-fluoro-3-propan-2-yloxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 620.74 g/mol, XLogP of 7.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(4-tert-butylcyclohexen-1-yl)-2-fluoro-3-propan-2-yloxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 167475371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).