(5Z)-5-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one

C13H13NOS2 — CID 70809306

IUPAC(5Z)-5-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCCc1ccc(/C=C2\SC(SC)=NC2=O)cc1
InChIInChI=1S/C13H13NOS2/c1-3-9-4-6-10(7-5-9)8-11-12(15)14-13(16-2)17-11/h4-8H,3H2,1-2H3/b11-8-
InChIKeyTYFYVMRDKKQYEW-FLIBITNWSA-N
MW263.39 g/mol
LogP3.58
Rot. Bonds2

About (5Z)-5-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one

(5Z)-5-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (PubChem CID 70809306) has the molecular formula C13H13NOS2 and a molecular weight of 263.39 g/mol. Its IUPAC name is (5Z)-5-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
PubChem CID70809306
Molecular FormulaC13H13NOS2
Molecular Weight263.39 g/mol
Exact Mass263.04
IUPAC Name(5Z)-5-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCCc1ccc(/C=C2\SC(SC)=NC2=O)cc1
InChIInChI=1S/C13H13NOS2/c1-3-9-4-6-10(7-5-9)8-11-12(15)14-13(16-2)17-11/h4-8H,3H2,1-2H3/b11-8-
InChIKeyTYFYVMRDKKQYEW-FLIBITNWSA-N
XLogP3.58
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(methylsulfanyl)-5-[(E)-1-naphthylmethylidene]-1,3-thiazol-4(5H)-one
CID 5916190
4-(4-methylbenzylidene)-2-(methylthio)-1,3-thiazol-5(4H)-one
CID 885802
2-(methylsulfanyl)-5-{(Z)-[4-(methylsulfanyl)phenyl]methylidene}-1,3-thiazol-4-one
CID 5915184
(z)-5-(3-Fluorobenzylidene)-2-(methylthio)thiazol-4(5h)-one
CID 125477626
(4Z)-4-benzylidene-2-methylsulfanyl-1,3-thiazol-5-one
CID 2226618
(4Z)-2-(ethylsulfanyl)-4-[4-(propan-2-yl)benzylidene]-1,3-thiazol-5(4H)-one
CID 7524551
5-Benzylidenethiazol-4-one
CID 129768641
2-(methylsulfanyl)-5-{(Z)-[2-(trifluoromethyl)phenyl]methylidene}-1,3-thiazol-4-one
CID 5707812
(5E)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazole-2-thiolate
CID 51552514
(4Z)-4-(4-ethylbenzylidene)-2-(methylsulfanyl)-1,3-thiazol-5(4H)-one
CID 885532
(4Z)-4-(2,5-dimethylbenzylidene)-2-(ethylsulfanyl)-1,3-thiazol-5(4H)-one
CID 2230720
5-(4-Ethylbenzylidene)-2-imino-1,3-thiazolidin-4-one
CID 1221197

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (CID 70809306) is (5Z)-5-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is CCc1ccc(/C=C2\SC(SC)=NC2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The InChIKey is TYFYVMRDKKQYEW-FLIBITNWSA-N. The full InChI is InChI=1S/C13H13NOS2/c1-3-9-4-6-10(7-5-9)8-11-12(15)14-13(16-2)17-11/h4-8H,3H2,1-2H3/b11-8-.
What are the key properties of (5Z)-5-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
(5Z)-5-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one has a molecular weight of 263.39 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 70809306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).