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

C25H21F6N5OS — CID 123182713

IUPAC5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol
SMILESCN1CCN(c2nc(O)c(C(=Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1
InChIInChI=1S/C25H21F6N5OS/c1-35-6-8-36(9-7-35)23-33-22(37)21(38-23)18(14-3-5-20-16(10-14)13-32-34-20)11-15-2-4-17(24(26,27)28)12-19(15)25(29,30)31/h2-5,10-13,37H,6-9H2,1H3,(H,32,34)
InChIKeyHYNYVSLELSLBCX-UHFFFAOYSA-N
MW553.53 g/mol
LogP6.10
Rot. Bonds4

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

5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol (PubChem CID 123182713) has the molecular formula C25H21F6N5OS and a molecular weight of 553.53 g/mol. Its IUPAC name is 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol.

Molecular Properties

Compound Name5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol
PubChem CID123182713
Molecular FormulaC25H21F6N5OS
Molecular Weight553.53 g/mol
Exact Mass553.14
IUPAC Name5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol
SMILESCN1CCN(c2nc(O)c(C(=Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1
InChIInChI=1S/C25H21F6N5OS/c1-35-6-8-36(9-7-35)23-33-22(37)21(38-23)18(14-3-5-20-16(10-14)13-32-34-20)11-15-2-4-17(24(26,27)28)12-19(15)25(29,30)31/h2-5,10-13,37H,6-9H2,1H3,(H,32,34)
InChIKeyHYNYVSLELSLBCX-UHFFFAOYSA-N
XLogP6.10
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 56.10
H-Bond Donors ≤ 52
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-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol?
The IUPAC name of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol (CID 123182713) is 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol.
What is the SMILES notation for 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol?
The canonical SMILES for 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol is CN1CCN(c2nc(O)c(C(=Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1.
What is the InChIKey of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol?
The InChIKey is HYNYVSLELSLBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N5OS/c1-35-6-8-36(9-7-35)23-33-22(37)21(38-23)18(14-3-5-20-16(10-14)13-32-34-20)11-15-2-4-17(24(26,27)28)12-19(15)25(29,30)31/h2-5,10-13,37H,6-9H2,1H3,(H,32,34).
What are the key properties of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol?
5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol has a molecular weight of 553.53 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol is sourced from PubChem (CID 123182713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).