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

C23H17F6N5OS — CID 137118022

IUPAC2-(3-aminoazetidin-1-yl)-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-1,3-thiazol-4-ol
SMILESNC1CN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)C1
InChIInChI=1S/C23H17F6N5OS/c24-22(25,26)14-3-1-12(17(7-14)23(27,28)29)6-16(11-2-4-18-13(5-11)8-31-33-18)19-20(35)32-21(36-19)34-9-15(30)10-34/h1-5,7-8,15,35H,6,9-10,30H2
InChIKeyBXCRWBJHUOTCBF-UHFFFAOYSA-N
MW525.48 g/mol
LogP3.44
Rot. Bonds4

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

2-(3-aminoazetidin-1-yl)-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-1,3-thiazol-4-ol (PubChem CID 137118022) has the molecular formula C23H17F6N5OS and a molecular weight of 525.48 g/mol. Its IUPAC name is 2-(3-aminoazetidin-1-yl)-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-1,3-thiazol-4-ol.

Molecular Properties

Compound Name2-(3-aminoazetidin-1-yl)-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-1,3-thiazol-4-ol
PubChem CID137118022
Molecular FormulaC23H17F6N5OS
Molecular Weight525.48 g/mol
Exact Mass525.11
IUPAC Name2-(3-aminoazetidin-1-yl)-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-1,3-thiazol-4-ol
SMILESNC1CN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)C1
InChIInChI=1S/C23H17F6N5OS/c24-22(25,26)14-3-1-12(17(7-14)23(27,28)29)6-16(11-2-4-18-13(5-11)8-31-33-18)19-20(35)32-21(36-19)34-9-15(30)10-34/h1-5,7-8,15,35H,6,9-10,30H2
InChIKeyBXCRWBJHUOTCBF-UHFFFAOYSA-N
XLogP3.44
TPSA87.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-piperazin-1-yl-1,3-thiazol-4-ol
CID 137137687
(3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
CID 137078395
5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol
CID 137093463
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
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-ol
CID 137094665
methyl 3-[[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate
CID 137035478
N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide
CID 137095159
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol
CID 137083719
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol
CID 137159426
(2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
CID 137082093
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol
CID 137156348
5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol
CID 137150234

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoazetidin-1-yl)-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-1,3-thiazol-4-ol?
The IUPAC name of 2-(3-aminoazetidin-1-yl)-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-1,3-thiazol-4-ol (CID 137118022) is 2-(3-aminoazetidin-1-yl)-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-1,3-thiazol-4-ol.
What is the SMILES notation for 2-(3-aminoazetidin-1-yl)-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-1,3-thiazol-4-ol?
The canonical SMILES for 2-(3-aminoazetidin-1-yl)-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-1,3-thiazol-4-ol is NC1CN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)C1.
What is the InChIKey of 2-(3-aminoazetidin-1-yl)-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-1,3-thiazol-4-ol?
The InChIKey is BXCRWBJHUOTCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N5OS/c24-22(25,26)14-3-1-12(17(7-14)23(27,28)29)6-16(11-2-4-18-13(5-11)8-31-33-18)19-20(35)32-21(36-19)34-9-15(30)10-34/h1-5,7-8,15,35H,6,9-10,30H2.
What are the key properties of 2-(3-aminoazetidin-1-yl)-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-1,3-thiazol-4-ol?
2-(3-aminoazetidin-1-yl)-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-1,3-thiazol-4-ol has a molecular weight of 525.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoazetidin-1-yl)-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-1,3-thiazol-4-ol is sourced from PubChem (CID 137118022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).