4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

C14H15NO2S2 — CID 2934940

IUPAC4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCCOc1ccc(C=C2N=C(SC)SC2=O)cc1C
InChIInChI=1S/C14H15NO2S2/c1-4-17-12-6-5-10(7-9(12)2)8-11-13(16)19-14(15-11)18-3/h5-8H,4H2,1-3H3
InChIKeyUFUSASGEGYYYBL-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.73
Rot. Bonds3

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

4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (PubChem CID 2934940) has the molecular formula C14H15NO2S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
PubChem CID2934940
Molecular FormulaC14H15NO2S2
Molecular Weight293.41 g/mol
Exact Mass293.05
IUPAC Name4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCCOc1ccc(C=C2N=C(SC)SC2=O)cc1C
InChIInChI=1S/C14H15NO2S2/c1-4-17-12-6-5-10(7-9(12)2)8-11-13(16)19-14(15-11)18-3/h5-8H,4H2,1-3H3
InChIKeyUFUSASGEGYYYBL-UHFFFAOYSA-N
XLogP3.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.73
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

4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923504
(4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one
CID 2181756
(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2296571
2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate
CID 2278495
2-methylsulfanyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-5-one
CID 2907392
(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2230609
[5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate
CID 803661
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2234975
(4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2230438
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135435666
(4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 885570
(4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 5296362

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of 4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (CID 2934940) is 4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for 4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for 4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is CCOc1ccc(C=C2N=C(SC)SC2=O)cc1C.
What is the InChIKey of 4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The InChIKey is UFUSASGEGYYYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S2/c1-4-17-12-6-5-10(7-9(12)2)8-11-13(16)19-14(15-11)18-3/h5-8H,4H2,1-3H3.
What are the key properties of 4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one has a molecular weight of 293.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2934940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).