2-[4-[[3-[2,6-bis(difluoromethyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid

C29H26F4N2O5S — CID 121410743

About 2-[4-[[3-[2,6-bis(difluoromethyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid

2-[4-[[3-[2,6-bis(difluoromethyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 121410743) has the molecular formula C29H26F4N2O5S and a molecular weight of 590.60 g/mol. Its IUPAC name is 2-[4-[[3-[2,6-bis(difluoromethyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[2,6-bis(difluoromethyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 121410743
• Molecular Formula: C29H26F4N2O5S
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.15
• IUPAC Name: 2-[4-[[3-[2,6-bis(difluoromethyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(C3(O)CCC(OCc4c(-c5c(C(F)F)cccc5C(F)F)noc4C4CC4)CC3)sc2c1
• InChI: InChI=1S/C29H26F4N2O5S/c30-25(31)17-2-1-3-18(26(32)33)22(17)23-19(24(40-35-23)14-4-5-14)13-39-16-8-10-29(38,11-9-16)28-34-20-7-6-15(27(36)37)12-21(20)41-28/h1-3,6-7,12,14,16,25-26,38H,4-5,8-11,13H2,(H,36,37)
• InChIKey: PZCUZDJJPORAQK-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[2,6-bis(difluoromethyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[4-[[3-[2,6-bis(difluoromethyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid (CID 121410743) is 2-[4-[[3-[2,6-bis(difluoromethyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[4-[[3-[2,6-bis(difluoromethyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[4-[[3-[2,6-bis(difluoromethyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(C3(O)CCC(OCc4c(-c5c(C(F)F)cccc5C(F)F)noc4C4CC4)CC3)sc2c1.

What is the InChIKey of 2-[4-[[3-[2,6-bis(difluoromethyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is PZCUZDJJPORAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N2O5S/c30-25(31)17-2-1-3-18(26(32)33)22(17)23-19(24(40-35-23)14-4-5-14)13-39-16-8-10-29(38,11-9-16)28-34-20-7-6-15(27(36)37)12-21(20)41-28/h1-3,6-7,12,14,16,25-26,38H,4-5,8-11,13H2,(H,36,37).

What are the key properties of 2-[4-[[3-[2,6-bis(difluoromethyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid?

2-[4-[[3-[2,6-bis(difluoromethyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 590.60 g/mol, XLogP of 7.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[2,6-bis(difluoromethyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 121410743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).