5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol

C25H21F6N5O2S — CID 137022476

About 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol

5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol (PubChem CID 137022476) has the molecular formula C25H21F6N5O2S and a molecular weight of 569.53 g/mol. Its IUPAC name is 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol.

Molecular Properties

• Compound Name: 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol
• PubChem CID: 137022476
• Molecular Formula: C25H21F6N5O2S
• Molecular Weight: 569.53 g/mol
• Exact Mass: 569.13
• IUPAC Name: 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol
• SMILES: OC[C@@H]1CN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CCN1
• InChI: InChI=1S/C25H21F6N5O2S/c26-24(27,28)16-3-1-14(19(9-16)25(29,30)31)8-18(13-2-4-20-15(7-13)10-33-35-20)21-22(38)34-23(39-21)36-6-5-32-17(11-36)12-37/h1-4,7,9-10,17,32,37-38H,5-6,8,11-12H2/t17-/m0/s1
• InChIKey: JDJGOUNROIENFT-KRWDZBQOSA-N
• XLogP: 3.07
• TPSA: 93.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol?

The IUPAC name of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol (CID 137022476) is 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol.

What is the SMILES notation for 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol?

The canonical SMILES for 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol is OC[C@@H]1CN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CCN1.

What is the InChIKey of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol?

The InChIKey is JDJGOUNROIENFT-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21F6N5O2S/c26-24(27,28)16-3-1-14(19(9-16)25(29,30)31)8-18(13-2-4-20-15(7-13)10-33-35-20)21-22(38)34-23(39-21)36-6-5-32-17(11-36)12-37/h1-4,7,9-10,17,32,37-38H,5-6,8,11-12H2/t17-/m0/s1.

What are the key properties of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol?

5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol has a molecular weight of 569.53 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol is sourced from PubChem (CID 137022476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).