5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-(methylamino)ethyl]-1,3-thiazol-2-one

C22H18ClF3N4O2S — CID 137097290

IUPAC5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-(methylamino)ethyl]-1,3-thiazol-2-one
SMILESCNCCn1c(O)c(C(Cc2ccc(Cl)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)sc1=O
InChIInChI=1S/C22H18ClF3N4O2S/c1-27-6-7-30-20(31)19(33-21(30)32)16(12-3-5-18-14(8-12)11-28-29-18)9-13-2-4-15(23)10-17(13)22(24,25)26/h2-5,8,10-11,27,31H,6-7,9H2,1H3
InChIKeyZLUWWSHSIFQJQD-UHFFFAOYSA-N
MW494.93 g/mol
LogP2.92
Rot. Bonds6

About 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-(methylamino)ethyl]-1,3-thiazol-2-one

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-(methylamino)ethyl]-1,3-thiazol-2-one (PubChem CID 137097290) has the molecular formula C22H18ClF3N4O2S and a molecular weight of 494.93 g/mol. Its IUPAC name is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-(methylamino)ethyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-(methylamino)ethyl]-1,3-thiazol-2-one
PubChem CID137097290
Molecular FormulaC22H18ClF3N4O2S
Molecular Weight494.93 g/mol
Exact Mass494.08
IUPAC Name5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-(methylamino)ethyl]-1,3-thiazol-2-one
SMILESCNCCn1c(O)c(C(Cc2ccc(Cl)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)sc1=O
InChIInChI=1S/C22H18ClF3N4O2S/c1-27-6-7-30-20(31)19(33-21(30)32)16(12-3-5-18-14(8-12)11-28-29-18)9-13-2-4-15(23)10-17(13)22(24,25)26/h2-5,8,10-11,27,31H,6-7,9H2,1H3
InChIKeyZLUWWSHSIFQJQD-UHFFFAOYSA-N
XLogP2.92
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-3,4-dihydroxy-1,3-thiazol-2-one
CID 137068346
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazol-2-one
CID 137156896
3-[(1-aminocyclobutyl)methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one
CID 137084057
3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one
CID 173048289
tert-butyl N-[3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,1,1-trifluoropropan-2-yl]carbamate
CID 137035636
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-3-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-4-hydroxy-1,3-thiazol-2-one
CID 137154915
1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]cyclohexane-1-carboxylic acid
CID 137136839
tert-butyl 3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azetidine-1-carboxylate
CID 137029625
(2R)-1-tert-butyl-4-[2-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]-2-(hydroxymethyl)piperazin-1-ium-1-carboxylic acid
CID 173048256
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-ethylsulfanyl-1,3-thiazol-4-ol
CID 137073006
N-[1-tert-butyl-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]piperidin-1-ium-1-yl]sulfonylcarbamate
CID 173048226
tert-butyl 4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azepane-1-carboxylate
CID 137100628

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-(methylamino)ethyl]-1,3-thiazol-2-one?
The IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-(methylamino)ethyl]-1,3-thiazol-2-one (CID 137097290) is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-(methylamino)ethyl]-1,3-thiazol-2-one.
What is the SMILES notation for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-(methylamino)ethyl]-1,3-thiazol-2-one?
The canonical SMILES for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-(methylamino)ethyl]-1,3-thiazol-2-one is CNCCn1c(O)c(C(Cc2ccc(Cl)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)sc1=O.
What is the InChIKey of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-(methylamino)ethyl]-1,3-thiazol-2-one?
The InChIKey is ZLUWWSHSIFQJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O2S/c1-27-6-7-30-20(31)19(33-21(30)32)16(12-3-5-18-14(8-12)11-28-29-18)9-13-2-4-15(23)10-17(13)22(24,25)26/h2-5,8,10-11,27,31H,6-7,9H2,1H3.
What are the key properties of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-(methylamino)ethyl]-1,3-thiazol-2-one?
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-(methylamino)ethyl]-1,3-thiazol-2-one has a molecular weight of 494.93 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-(methylamino)ethyl]-1,3-thiazol-2-one is sourced from PubChem (CID 137097290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).