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

C19H11ClF3N3O3S — CID 137068346

IUPAC5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-3,4-dihydroxy-1,3-thiazol-2-one
SMILESO=c1sc(C(Cc2ccc(Cl)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)c(O)n1O
InChIInChI=1S/C19H11ClF3N3O3S/c20-12-3-1-10(14(7-12)19(21,22)23)6-13(16-17(27)26(29)18(28)30-16)9-2-4-15-11(5-9)8-24-25-15/h1-5,7-8,27,29H,6H2
InChIKeyMAVRNNDHUOWQFM-UHFFFAOYSA-N
MW453.83 g/mol
LogP2.93
Rot. Bonds3

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

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-3,4-dihydroxy-1,3-thiazol-2-one (PubChem CID 137068346) has the molecular formula C19H11ClF3N3O3S and a molecular weight of 453.83 g/mol. Its IUPAC name is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-3,4-dihydroxy-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-3,4-dihydroxy-1,3-thiazol-2-one
PubChem CID137068346
Molecular FormulaC19H11ClF3N3O3S
Molecular Weight453.83 g/mol
Exact Mass453.02
IUPAC Name5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-3,4-dihydroxy-1,3-thiazol-2-one
SMILESO=c1sc(C(Cc2ccc(Cl)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)c(O)n1O
InChIInChI=1S/C19H11ClF3N3O3S/c20-12-3-1-10(14(7-12)19(21,22)23)6-13(16-17(27)26(29)18(28)30-16)9-2-4-15-11(5-9)8-24-25-15/h1-5,7-8,27,29H,6H2
InChIKeyMAVRNNDHUOWQFM-UHFFFAOYSA-N
XLogP2.93
TPSA87.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.83
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-3-[2-(methylamino)ethyl]-1,3-thiazol-2-one
CID 137097290
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
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
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
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
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
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]-2-ethylsulfanyl-1,3-thiazol-4-ol
CID 137073006
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
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-ol
CID 137094665
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-3,4-dihydroxy-1,3-thiazol-2-one?
The IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-3,4-dihydroxy-1,3-thiazol-2-one (CID 137068346) is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-3,4-dihydroxy-1,3-thiazol-2-one.
What is the SMILES notation for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-3,4-dihydroxy-1,3-thiazol-2-one?
The canonical SMILES for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-3,4-dihydroxy-1,3-thiazol-2-one is O=c1sc(C(Cc2ccc(Cl)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)c(O)n1O.
What is the InChIKey of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-3,4-dihydroxy-1,3-thiazol-2-one?
The InChIKey is MAVRNNDHUOWQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O3S/c20-12-3-1-10(14(7-12)19(21,22)23)6-13(16-17(27)26(29)18(28)30-16)9-2-4-15-11(5-9)8-24-25-15/h1-5,7-8,27,29H,6H2.
What are the key properties of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-3,4-dihydroxy-1,3-thiazol-2-one?
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-3,4-dihydroxy-1,3-thiazol-2-one has a molecular weight of 453.83 g/mol, XLogP of 2.93, 3 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]-3,4-dihydroxy-1,3-thiazol-2-one is sourced from PubChem (CID 137068346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).