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

C23H16ClF3N4O3S — CID 137062676

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

1-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]amino]cyclopropane-1-carboxylic acid (PubChem CID 137062676) has the molecular formula C23H16ClF3N4O3S and a molecular weight of 520.92 g/mol. Its IUPAC name is 1-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 137062676
• Molecular Formula: C23H16ClF3N4O3S
• Molecular Weight: 520.92 g/mol
• Exact Mass: 520.06
• IUPAC Name: 1-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]amino]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)C1(Nc2nc(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC1
• InChI: InChI=1S/C23H16ClF3N4O3S/c24-14-3-1-12(16(9-14)23(25,26)27)8-15(11-2-4-17-13(7-11)10-28-31-17)18-19(32)29-21(35-18)30-22(5-6-22)20(33)34/h1-4,7,9-10,32H,5-6,8H2,(H,29,30)(H,33,34)
• InChIKey: IUGWCYSDMJZRPA-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 107.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.92
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
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-1,3-thiazol-2-yl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]amino]cyclopropane-1-carboxylic acid (CID 137062676) is 1-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]amino]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]amino]cyclopropane-1-carboxylic acid is O=C(O)C1(Nc2nc(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC1.

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

The InChIKey is IUGWCYSDMJZRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O3S/c24-14-3-1-12(16(9-14)23(25,26)27)8-15(11-2-4-17-13(7-11)10-28-31-17)18-19(32)29-21(35-18)30-22(5-6-22)20(33)34/h1-4,7,9-10,32H,5-6,8H2,(H,29,30)(H,33,34).

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

1-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 520.92 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 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-1,3-thiazol-2-yl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 137062676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).