5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[2-(dimethylamino)ethyl-methylamino]-1,3-thiazol-4-ol

C25H23F6N5OS — CID 137036732

IUPAC5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[2-(dimethylamino)ethyl-methylamino]-1,3-thiazol-4-ol
SMILESCN(C)CCN(C)c1nc(O)c(C(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)s1
InChIInChI=1S/C25H23F6N5OS/c1-35(2)8-9-36(3)23-33-22(37)21(38-23)18(14-5-7-20-16(10-14)13-32-34-20)11-15-4-6-17(24(26,27)28)12-19(15)25(29,30)31/h4-7,10,12-13,37H,8-9,11H2,1-3H3
InChIKeyLBILHHKVOOJKME-UHFFFAOYSA-N
MW555.55 g/mol
LogP4.29
Rot. Bonds7

About 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[2-(dimethylamino)ethyl-methylamino]-1,3-thiazol-4-ol

5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[2-(dimethylamino)ethyl-methylamino]-1,3-thiazol-4-ol (PubChem CID 137036732) has the molecular formula C25H23F6N5OS and a molecular weight of 555.55 g/mol. Its IUPAC name is 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[2-(dimethylamino)ethyl-methylamino]-1,3-thiazol-4-ol.

Molecular Properties

Compound Name5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[2-(dimethylamino)ethyl-methylamino]-1,3-thiazol-4-ol
PubChem CID137036732
Molecular FormulaC25H23F6N5OS
Molecular Weight555.55 g/mol
Exact Mass555.15
IUPAC Name5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[2-(dimethylamino)ethyl-methylamino]-1,3-thiazol-4-ol
SMILESCN(C)CCN(C)c1nc(O)c(C(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)s1
InChIInChI=1S/C25H23F6N5OS/c1-35(2)8-9-36(3)23-33-22(37)21(38-23)18(14-5-7-20-16(10-14)13-32-34-20)11-15-4-6-17(24(26,27)28)12-19(15)25(29,30)31/h4-7,10,12-13,37H,8-9,11H2,1-3H3
InChIKeyLBILHHKVOOJKME-UHFFFAOYSA-N
XLogP4.29
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[2-(dimethylamino)ethyl-methylamino]-1,3-thiazol-4-ol?
The IUPAC name of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[2-(dimethylamino)ethyl-methylamino]-1,3-thiazol-4-ol (CID 137036732) is 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[2-(dimethylamino)ethyl-methylamino]-1,3-thiazol-4-ol.
What is the SMILES notation for 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[2-(dimethylamino)ethyl-methylamino]-1,3-thiazol-4-ol?
The canonical SMILES for 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[2-(dimethylamino)ethyl-methylamino]-1,3-thiazol-4-ol is CN(C)CCN(C)c1nc(O)c(C(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)s1.
What is the InChIKey of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[2-(dimethylamino)ethyl-methylamino]-1,3-thiazol-4-ol?
The InChIKey is LBILHHKVOOJKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N5OS/c1-35(2)8-9-36(3)23-33-22(37)21(38-23)18(14-5-7-20-16(10-14)13-32-34-20)11-15-4-6-17(24(26,27)28)12-19(15)25(29,30)31/h4-7,10,12-13,37H,8-9,11H2,1-3H3.
What are the key properties of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[2-(dimethylamino)ethyl-methylamino]-1,3-thiazol-4-ol?
5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[2-(dimethylamino)ethyl-methylamino]-1,3-thiazol-4-ol has a molecular weight of 555.55 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[2-(dimethylamino)ethyl-methylamino]-1,3-thiazol-4-ol is sourced from PubChem (CID 137036732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).