2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one

C18H15NO2S2 — CID 2922507

IUPAC2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one
SMILESCCSC1=NC(=Cc2cccc(Oc3ccccc3)c2)C(=O)S1
InChIInChI=1S/C18H15NO2S2/c1-2-22-18-19-16(17(20)23-18)12-13-7-6-10-15(11-13)21-14-8-4-3-5-9-14/h3-12H,2H2,1H3
InChIKeyWHSLLKQXXOBYKD-UHFFFAOYSA-N
MW341.46 g/mol
LogP5.20
Rot. Bonds4

About 2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one

2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one (PubChem CID 2922507) has the molecular formula C18H15NO2S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one
PubChem CID2922507
Molecular FormulaC18H15NO2S2
Molecular Weight341.46 g/mol
Exact Mass341.05
IUPAC Name2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one
SMILESCCSC1=NC(=Cc2cccc(Oc3ccccc3)c2)C(=O)S1
InChIInChI=1S/C18H15NO2S2/c1-2-22-18-19-16(17(20)23-18)12-13-7-6-10-15(11-13)21-14-8-4-3-5-9-14/h3-12H,2H2,1H3
InChIKeyWHSLLKQXXOBYKD-UHFFFAOYSA-N
XLogP5.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.46
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 5296362
(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2296571
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2298196
(4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 6116202
(4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one
CID 2181756
ethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate
CID 6921151
(4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2230720
(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2230574
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2191535
(4Z)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one
CID 2190998
2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one
CID 2940499
2,2-dimethyl-5-[(3-phenoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598804

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one?
The IUPAC name of 2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one (CID 2922507) is 2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for 2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one?
The canonical SMILES for 2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one is CCSC1=NC(=Cc2cccc(Oc3ccccc3)c2)C(=O)S1.
What is the InChIKey of 2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one?
The InChIKey is WHSLLKQXXOBYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S2/c1-2-22-18-19-16(17(20)23-18)12-13-7-6-10-15(11-13)21-14-8-4-3-5-9-14/h3-12H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one?
2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one has a molecular weight of 341.46 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 2922507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).