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

C27H25F6N5O2S — CID 137103621

IUPAC5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-ol
SMILESCN1CCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC1CCO
InChIInChI=1S/C27H25F6N5O2S/c1-37-7-8-38(14-19(37)6-9-39)25-35-24(40)23(41-25)20(15-3-5-22-17(10-15)13-34-36-22)11-16-2-4-18(26(28,29)30)12-21(16)27(31,32)33/h2-5,10,12-13,19,39-40H,6-9,11,14H2,1H3
InChIKeyXFWWUWRMKFNXLS-UHFFFAOYSA-N
MW597.59 g/mol
LogP3.80
Rot. Bonds6

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

5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-ol (PubChem CID 137103621) has the molecular formula C27H25F6N5O2S and a molecular weight of 597.59 g/mol. Its IUPAC name is 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-ol.

Molecular Properties

Compound Name5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-ol
PubChem CID137103621
Molecular FormulaC27H25F6N5O2S
Molecular Weight597.59 g/mol
Exact Mass597.16
IUPAC Name5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-ol
SMILESCN1CCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC1CCO
InChIInChI=1S/C27H25F6N5O2S/c1-37-7-8-38(14-19(37)6-9-39)25-35-24(40)23(41-25)20(15-3-5-22-17(10-15)13-34-36-22)11-16-2-4-18(26(28,29)30)12-21(16)27(31,32)33/h2-5,10,12-13,19,39-40H,6-9,11,14H2,1H3
InChIKeyXFWWUWRMKFNXLS-UHFFFAOYSA-N
XLogP3.80
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.59
LogP ≤ 53.80
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-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-ol?
The IUPAC name of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-ol (CID 137103621) is 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[3-(2-hydroxyethyl)-4-methylpiperazin-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-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-ol?
The canonical SMILES for 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-ol is CN1CCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC1CCO.
What is the InChIKey of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-ol?
The InChIKey is XFWWUWRMKFNXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N5O2S/c1-37-7-8-38(14-19(37)6-9-39)25-35-24(40)23(41-25)20(15-3-5-22-17(10-15)13-34-36-22)11-16-2-4-18(26(28,29)30)12-21(16)27(31,32)33/h2-5,10,12-13,19,39-40H,6-9,11,14H2,1H3.
What are the key properties of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-ol?
5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-ol has a molecular weight of 597.59 g/mol, XLogP of 3.80, 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-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-ol is sourced from PubChem (CID 137103621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).