3-[(1-aminocyclobutyl)methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one

C24H20ClF3N4O2S — CID 137084057

About 3-[(1-aminocyclobutyl)methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one

3-[(1-aminocyclobutyl)methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one (PubChem CID 137084057) has the molecular formula C24H20ClF3N4O2S and a molecular weight of 520.96 g/mol. Its IUPAC name is 3-[(1-aminocyclobutyl)methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 3-[(1-aminocyclobutyl)methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one
• PubChem CID: 137084057
• Molecular Formula: C24H20ClF3N4O2S
• Molecular Weight: 520.96 g/mol
• Exact Mass: 520.09
• IUPAC Name: 3-[(1-aminocyclobutyl)methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one
• SMILES: NC1(Cn2c(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)sc2=O)CCC1
• InChI: InChI=1S/C24H20ClF3N4O2S/c25-16-4-2-14(18(10-16)24(26,27)28)9-17(13-3-5-19-15(8-13)11-30-31-19)20-21(33)32(22(34)35-20)12-23(29)6-1-7-23/h2-5,8,10-11,33H,1,6-7,9,12,29H2
• InChIKey: XQFCXNUJQDYHMM-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 92.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.96
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1-aminocyclobutyl)methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one?

The IUPAC name of 3-[(1-aminocyclobutyl)methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one (CID 137084057) is 3-[(1-aminocyclobutyl)methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one.

What is the SMILES notation for 3-[(1-aminocyclobutyl)methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one?

The canonical SMILES for 3-[(1-aminocyclobutyl)methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one is NC1(Cn2c(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)sc2=O)CCC1.

What is the InChIKey of 3-[(1-aminocyclobutyl)methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one?

The InChIKey is XQFCXNUJQDYHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2S/c25-16-4-2-14(18(10-16)24(26,27)28)9-17(13-3-5-19-15(8-13)11-30-31-19)20-21(33)32(22(34)35-20)12-23(29)6-1-7-23/h2-5,8,10-11,33H,1,6-7,9,12,29H2.

What are the key properties of 3-[(1-aminocyclobutyl)methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one?

3-[(1-aminocyclobutyl)methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one has a molecular weight of 520.96 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-aminocyclobutyl)methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one is sourced from PubChem (CID 137084057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).