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

C16H17NO2S2 — CID 2923504

IUPAC4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
SMILESC=CCSC1=NC(=Cc2ccc(OCC)c(C)c2)C(=O)S1
InChIInChI=1S/C16H17NO2S2/c1-4-8-20-16-17-13(15(18)21-16)10-12-6-7-14(19-5-2)11(3)9-12/h4,6-7,9-10H,1,5,8H2,2-3H3
InChIKeyDRJGASODOBCNLC-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.28
Rot. Bonds5

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

4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (PubChem CID 2923504) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
PubChem CID2923504
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Name4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
SMILESC=CCSC1=NC(=Cc2ccc(OCC)c(C)c2)C(=O)S1
InChIInChI=1S/C16H17NO2S2/c1-4-8-20-16-17-13(15(18)21-16)10-12-6-7-14(19-5-2)11(3)9-12/h4,6-7,9-10H,1,5,8H2,2-3H3
InChIKeyDRJGASODOBCNLC-UHFFFAOYSA-N
XLogP4.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-methylsulfanyl-1,3-thiazol-5-one
CID 2934940
(4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one
CID 2181756
[2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2297026
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2298444
4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2922492
(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2296571
(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2297299
(4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2299325
4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923270
[5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate
CID 803661
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
CID 2940520
4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923217

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of 4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (CID 2923504) is 4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for 4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for 4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is C=CCSC1=NC(=Cc2ccc(OCC)c(C)c2)C(=O)S1.
What is the InChIKey of 4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The InChIKey is DRJGASODOBCNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-4-8-20-16-17-13(15(18)21-16)10-12-6-7-14(19-5-2)11(3)9-12/h4,6-7,9-10H,1,5,8H2,2-3H3.
What are the key properties of 4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one has a molecular weight of 319.45 g/mol, XLogP of 4.28, 5 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-prop-2-enylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2923504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).