5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazol-2-one

C25H22ClF3N4O3S — CID 137156896

About 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazol-2-one

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazol-2-one (PubChem CID 137156896) has the molecular formula C25H22ClF3N4O3S and a molecular weight of 550.99 g/mol. Its IUPAC name is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazol-2-one
• PubChem CID: 137156896
• Molecular Formula: C25H22ClF3N4O3S
• Molecular Weight: 550.99 g/mol
• Exact Mass: 550.11
• IUPAC Name: 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazol-2-one
• SMILES: O=c1sc(C(Cc2ccc(Cl)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)c(O)n1CCN1CC[C@H](O)C1
• InChI: InChI=1S/C25H22ClF3N4O3S/c26-17-3-1-15(20(11-17)25(27,28)29)10-19(14-2-4-21-16(9-14)12-30-31-21)22-23(35)33(24(36)37-22)8-7-32-6-5-18(34)13-32/h1-4,9,11-12,18,34-35H,5-8,10,13H2/t18-/m0/s1
• InChIKey: HDFADEVVJWRLBA-SFHVURJKSA-N
• XLogP: 2.76
• TPSA: 90.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.99
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazol-2-one (CID 137156896) is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazol-2-one.

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

The canonical SMILES for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazol-2-one is O=c1sc(C(Cc2ccc(Cl)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)c(O)n1CCN1CC[C@H](O)C1.

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

The InChIKey is HDFADEVVJWRLBA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22ClF3N4O3S/c26-17-3-1-15(20(11-17)25(27,28)29)10-19(14-2-4-21-16(9-14)12-30-31-21)22-23(35)33(24(36)37-22)8-7-32-6-5-18(34)13-32/h1-4,9,11-12,18,34-35H,5-8,10,13H2/t18-/m0/s1.

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

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazol-2-one has a molecular weight of 550.99 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazol-2-one is sourced from PubChem (CID 137156896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).