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

C26H23F6N5O2S — CID 137019034

IUPAC5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol
SMILESOCCN1CCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC1
InChIInChI=1S/C26H23F6N5O2S/c27-25(28,29)18-3-1-16(20(13-18)26(30,31)32)12-19(15-2-4-21-17(11-15)14-33-35-21)22-23(39)34-24(40-22)37-7-5-36(6-8-37)9-10-38/h1-4,11,13-14,38-39H,5-10,12H2
InChIKeySQNCLUUFHCVBFE-UHFFFAOYSA-N
MW583.56 g/mol
LogP3.41
Rot. Bonds6

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

5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol (PubChem CID 137019034) has the molecular formula C26H23F6N5O2S and a molecular weight of 583.56 g/mol. Its IUPAC name is 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol.

Molecular Properties

Compound Name5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol
PubChem CID137019034
Molecular FormulaC26H23F6N5O2S
Molecular Weight583.56 g/mol
Exact Mass583.15
IUPAC Name5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol
SMILESOCCN1CCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC1
InChIInChI=1S/C26H23F6N5O2S/c27-25(28,29)18-3-1-16(20(13-18)26(30,31)32)12-19(15-2-4-21-17(11-15)14-33-35-21)22-23(39)34-24(40-22)37-7-5-36(6-8-37)9-10-38/h1-4,11,13-14,38-39H,5-10,12H2
InChIKeySQNCLUUFHCVBFE-UHFFFAOYSA-N
XLogP3.41
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.56
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol?
The IUPAC name of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol (CID 137019034) is 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)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-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol?
The canonical SMILES for 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol is OCCN1CCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC1.
What is the InChIKey of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol?
The InChIKey is SQNCLUUFHCVBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N5O2S/c27-25(28,29)18-3-1-16(20(13-18)26(30,31)32)12-19(15-2-4-21-17(11-15)14-33-35-21)22-23(39)34-24(40-22)37-7-5-36(6-8-37)9-10-38/h1-4,11,13-14,38-39H,5-10,12H2.
What are the key properties of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol?
5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol has a molecular weight of 583.56 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 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-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol is sourced from PubChem (CID 137019034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).