1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]cyclohexane-1-carboxylic acid

C26H21ClF3N3O4S — CID 137136839

About 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]cyclohexane-1-carboxylic acid

1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 137136839) has the molecular formula C26H21ClF3N3O4S and a molecular weight of 563.99 g/mol. Its IUPAC name is 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 137136839
• Molecular Formula: C26H21ClF3N3O4S
• Molecular Weight: 563.99 g/mol
• Exact Mass: 563.09
• IUPAC Name: 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1(n2c(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)sc2=O)CCCCC1
• InChI: InChI=1S/C26H21ClF3N3O4S/c27-17-6-4-15(19(12-17)26(28,29)30)11-18(14-5-7-20-16(10-14)13-31-32-20)21-22(34)33(24(37)38-21)25(23(35)36)8-2-1-3-9-25/h4-7,10,12-13,34H,1-3,8-9,11H2,(H,35,36)
• InChIKey: YXJYWGHSCLWFJO-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 104.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.99
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]cyclohexane-1-carboxylic acid (CID 137136839) is 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]cyclohexane-1-carboxylic acid is O=C(O)C1(n2c(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)sc2=O)CCCCC1.

What is the InChIKey of 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is YXJYWGHSCLWFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O4S/c27-17-6-4-15(19(12-17)26(28,29)30)11-18(14-5-7-20-16(10-14)13-31-32-20)21-22(34)33(24(37)38-21)25(23(35)36)8-2-1-3-9-25/h4-7,10,12-13,34H,1-3,8-9,11H2,(H,35,36).

What are the key properties of 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]cyclohexane-1-carboxylic acid?

1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 563.99 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 137136839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).