3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

C22H16F3N3O2S2 — CID 135732679

IUPAC3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3N3O2S2/c23-22(24,25)14-4-3-5-15(11-14)27-19(29)8-9-28-20(30)18(32-21(28)31)10-13-12-26-17-7-2-1-6-16(13)17/h1-7,10-12,30H,8-9H2,(H,27,29)/b13-10-
InChIKeyXMOVMJGIVAHLLI-RAXLEYEMSA-N
MW475.52 g/mol
LogP6.29
Rot. Bonds5

About 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 135732679) has the molecular formula C22H16F3N3O2S2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID135732679
Molecular FormulaC22H16F3N3O2S2
Molecular Weight475.52 g/mol
Exact Mass475.06
IUPAC Name3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3N3O2S2/c23-22(24,25)14-4-3-5-15(11-14)27-19(29)8-9-28-20(30)18(32-21(28)31)10-13-12-26-17-7-2-1-6-16(13)17/h1-7,10-12,30H,8-9H2,(H,27,29)/b13-10-
InChIKeyXMOVMJGIVAHLLI-RAXLEYEMSA-N
XLogP6.29
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide
CID 135732676
4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 135757122
3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide
CID 135732685
4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-nitrophenyl)butanamide
CID 135718225
3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid
CID 135718183
4-[6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoylamino]butanoic acid
CID 135718251
3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
CID 135719223
(3R)-3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 135925834
3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 4898489
N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide
CID 137263303
(2R)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 136859044
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 135732679) is 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is O=C(CCn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is XMOVMJGIVAHLLI-RAXLEYEMSA-N. The full InChI is InChI=1S/C22H16F3N3O2S2/c23-22(24,25)14-4-3-5-15(11-14)27-19(29)8-9-28-20(30)18(32-21(28)31)10-13-12-26-17-7-2-1-6-16(13)17/h1-7,10-12,30H,8-9H2,(H,27,29)/b13-10-.
What are the key properties of 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 475.52 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 135732679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).