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

C24H21ClF3N5O2S — CID 123170335

IUPAC5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol
SMILESOCC1CNCCN1c1nc(O)c(C(=Cc2ccc(Cl)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1
InChIInChI=1S/C24H21ClF3N5O2S/c25-16-3-1-14(19(9-16)24(26,27)28)8-18(13-2-4-20-15(7-13)10-30-32-20)21-22(35)31-23(36-21)33-6-5-29-11-17(33)12-34/h1-4,7-10,17,29,34-35H,5-6,11-12H2,(H,30,32)
InChIKeyPKVFECQHZSURCA-UHFFFAOYSA-N
MW535.98 g/mol
LogP4.76
Rot. Bonds5

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

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol (PubChem CID 123170335) has the molecular formula C24H21ClF3N5O2S and a molecular weight of 535.98 g/mol. Its IUPAC name is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-(hydroxymethyl)piperazin-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-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol
PubChem CID123170335
Molecular FormulaC24H21ClF3N5O2S
Molecular Weight535.98 g/mol
Exact Mass535.11
IUPAC Name5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol
SMILESOCC1CNCCN1c1nc(O)c(C(=Cc2ccc(Cl)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1
InChIInChI=1S/C24H21ClF3N5O2S/c25-16-3-1-14(19(9-16)24(26,27)28)8-18(13-2-4-20-15(7-13)10-30-32-20)21-22(35)31-23(36-21)33-6-5-29-11-17(33)12-34/h1-4,7-10,17,29,34-35H,5-6,11-12H2,(H,30,32)
InChIKeyPKVFECQHZSURCA-UHFFFAOYSA-N
XLogP4.76
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.98
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(hydroxymethyl)piperazin-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-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol (CID 123170335) is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-(hydroxymethyl)piperazin-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-(hydroxymethyl)piperazin-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-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol is OCC1CNCCN1c1nc(O)c(C(=Cc2ccc(Cl)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1.
What is the InChIKey of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol?
The InChIKey is PKVFECQHZSURCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2S/c25-16-3-1-14(19(9-16)24(26,27)28)8-18(13-2-4-20-15(7-13)10-30-32-20)21-22(35)31-23(36-21)33-6-5-29-11-17(33)12-34/h1-4,7-10,17,29,34-35H,5-6,11-12H2,(H,30,32).
What are the key properties of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol?
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol has a molecular weight of 535.98 g/mol, XLogP of 4.76, 5 rotatable bonds, 4 hydrogen bond donors, and 7 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-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-ol is sourced from PubChem (CID 123170335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).