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

C13H13NO2S2 — CID 5296362

IUPAC(4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C/c2ccc(OC)cc2)C(=O)S1
InChIInChI=1S/C13H13NO2S2/c1-3-17-13-14-11(12(15)18-13)8-9-4-6-10(16-2)7-5-9/h4-8H,3H2,1-2H3/b11-8+
InChIKeyYOWJOZMIOPWLHF-DHZHZOJOSA-N
MW279.39 g/mol
LogP3.42
Rot. Bonds3

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

(4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one (PubChem CID 5296362) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is (4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one
PubChem CID5296362
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name(4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C/c2ccc(OC)cc2)C(=O)S1
InChIInChI=1S/C13H13NO2S2/c1-3-17-13-14-11(12(15)18-13)8-9-4-6-10(16-2)7-5-9/h4-8H,3H2,1-2H3/b11-8+
InChIKeyYOWJOZMIOPWLHF-DHZHZOJOSA-N
XLogP3.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of (4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one?
The IUPAC name of (4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one (CID 5296362) is (4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for (4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one?
The canonical SMILES for (4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one is CCSC1=N/C(=C/c2ccc(OC)cc2)C(=O)S1.
What is the InChIKey of (4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one?
The InChIKey is YOWJOZMIOPWLHF-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-3-17-13-14-11(12(15)18-13)8-9-4-6-10(16-2)7-5-9/h4-8H,3H2,1-2H3/b11-8+.
What are the key properties of (4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one?
(4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one has a molecular weight of 279.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 5296362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).