5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1,2-benzothiazole-3-carboxylic acid

C31H23ClF3N3O4S2 — CID 141485913

About 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1,2-benzothiazole-3-carboxylic acid

5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1,2-benzothiazole-3-carboxylic acid (PubChem CID 141485913) has the molecular formula C31H23ClF3N3O4S2 and a molecular weight of 658.12 g/mol. Its IUPAC name is 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1,2-benzothiazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1,2-benzothiazole-3-carboxylic acid
• PubChem CID: 141485913
• Molecular Formula: C31H23ClF3N3O4S2
• Molecular Weight: 658.12 g/mol
• Exact Mass: 657.08
• IUPAC Name: 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1,2-benzothiazole-3-carboxylic acid
• SMILES: O=C(O)c1nsc2ccc(N3CC(c4ccc(OCc5c(-c6ccccc6OC(F)(F)F)nsc5C5CC5)cc4Cl)C3)cc12
• InChI: InChI=1S/C31H23ClF3N3O4S2/c32-24-12-19(8-9-20(24)17-13-38(14-17)18-7-10-26-22(11-18)28(30(39)40)37-43-26)41-15-23-27(36-44-29(23)16-5-6-16)21-3-1-2-4-25(21)42-31(33,34)35/h1-4,7-12,16-17H,5-6,13-15H2,(H,39,40)
• InChIKey: KKNJMAVSJDZEKZ-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.12
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1,2-benzothiazole-3-carboxylic acid?

The IUPAC name of 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1,2-benzothiazole-3-carboxylic acid (CID 141485913) is 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1,2-benzothiazole-3-carboxylic acid.

What is the SMILES notation for 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1,2-benzothiazole-3-carboxylic acid?

The canonical SMILES for 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1,2-benzothiazole-3-carboxylic acid is O=C(O)c1nsc2ccc(N3CC(c4ccc(OCc5c(-c6ccccc6OC(F)(F)F)nsc5C5CC5)cc4Cl)C3)cc12.

What is the InChIKey of 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1,2-benzothiazole-3-carboxylic acid?

The InChIKey is KKNJMAVSJDZEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF3N3O4S2/c32-24-12-19(8-9-20(24)17-13-38(14-17)18-7-10-26-22(11-18)28(30(39)40)37-43-26)41-15-23-27(36-44-29(23)16-5-6-16)21-3-1-2-4-25(21)42-31(33,34)35/h1-4,7-12,16-17H,5-6,13-15H2,(H,39,40).

What are the key properties of 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1,2-benzothiazole-3-carboxylic acid?

5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1,2-benzothiazole-3-carboxylic acid has a molecular weight of 658.12 g/mol, XLogP of 8.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1,2-benzothiazole-3-carboxylic acid is sourced from PubChem (CID 141485913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).