5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazol-4-ol

C25H23ClF3N5OS — CID 123176466

IUPAC5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazol-4-ol
SMILESCC1CN(c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)C(C)CN1
InChIInChI=1S/C25H23ClF3N5OS/c1-13-12-34(14(2)10-30-13)24-32-23(35)22(36-24)19(15-4-6-21-17(7-15)11-31-33-21)8-16-3-5-18(26)9-20(16)25(27,28)29/h3-9,11,13-14,30,35H,10,12H2,1-2H3,(H,31,33)
InChIKeyJPSRFBSOMSVOAB-UHFFFAOYSA-N
MW534.01 g/mol
LogP6.17
Rot. Bonds4

About 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazol-4-ol

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazol-4-ol (PubChem CID 123176466) has the molecular formula C25H23ClF3N5OS and a molecular weight of 534.01 g/mol. Its IUPAC name is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazol-4-ol.

Molecular Properties

Compound Name5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazol-4-ol
PubChem CID123176466
Molecular FormulaC25H23ClF3N5OS
Molecular Weight534.01 g/mol
Exact Mass533.13
IUPAC Name5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazol-4-ol
SMILESCC1CN(c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)C(C)CN1
InChIInChI=1S/C25H23ClF3N5OS/c1-13-12-34(14(2)10-30-13)24-32-23(35)22(36-24)19(15-4-6-21-17(7-15)11-31-33-21)8-16-3-5-18(26)9-20(16)25(27,28)29/h3-9,11,13-14,30,35H,10,12H2,1-2H3,(H,31,33)
InChIKeyJPSRFBSOMSVOAB-UHFFFAOYSA-N
XLogP6.17
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.01
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazol-4-ol?
The IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazol-4-ol (CID 123176466) is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazol-4-ol.
What is the SMILES notation for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazol-4-ol?
The canonical SMILES for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazol-4-ol is CC1CN(c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)C(C)CN1.
What is the InChIKey of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazol-4-ol?
The InChIKey is JPSRFBSOMSVOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5OS/c1-13-12-34(14(2)10-30-13)24-32-23(35)22(36-24)19(15-4-6-21-17(7-15)11-31-33-21)8-16-3-5-18(26)9-20(16)25(27,28)29/h3-9,11,13-14,30,35H,10,12H2,1-2H3,(H,31,33).
What are the key properties of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazol-4-ol?
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazol-4-ol has a molecular weight of 534.01 g/mol, XLogP of 6.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazol-4-ol is sourced from PubChem (CID 123176466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).