4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one

C15H13NOS2 — CID 2923217

IUPAC4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
SMILESC=CCSC1=NC(=CC=Cc2ccccc2)C(=O)S1
InChIInChI=1S/C15H13NOS2/c1-2-11-18-15-16-13(14(17)19-15)10-6-9-12-7-4-3-5-8-12/h2-10H,1,11H2
InChIKeyXUCNXWJKNQBTDV-UHFFFAOYSA-N
MW287.41 g/mol
LogP4.13
Rot. Bonds4

About 4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one

4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (PubChem CID 2923217) has the molecular formula C15H13NOS2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
PubChem CID2923217
Molecular FormulaC15H13NOS2
Molecular Weight287.41 g/mol
Exact Mass287.04
IUPAC Name4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
SMILESC=CCSC1=NC(=CC=Cc2ccccc2)C(=O)S1
InChIInChI=1S/C15H13NOS2/c1-2-11-18-15-16-13(14(17)19-15)10-6-9-12-7-4-3-5-8-12/h2-10H,1,11H2
InChIKeyXUCNXWJKNQBTDV-UHFFFAOYSA-N
XLogP4.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one
CID 6385639
4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2922492
4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2922980
(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
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2298444
4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923504
(4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one
CID 2191014
[2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2297026
[(Z)-2-prop-2-enylsulfanylethenyl]benzene
CID 11041259
(4Z)-2-methylsulfanyl-4-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-thiazol-5-one
CID 5310740
(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one
CID 2191251

Frequently Asked Questions

What is the IUPAC name of 4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of 4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (CID 2923217) is 4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for 4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for 4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is C=CCSC1=NC(=CC=Cc2ccccc2)C(=O)S1.
What is the InChIKey of 4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The InChIKey is XUCNXWJKNQBTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS2/c1-2-11-18-15-16-13(14(17)19-15)10-6-9-12-7-4-3-5-8-12/h2-10H,1,11H2.
What are the key properties of 4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one has a molecular weight of 287.41 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2923217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).