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

C15H16N2OS2 — CID 2922492

IUPAC4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
SMILESC=CCSC1=NC(=Cc2ccc(N(C)C)cc2)C(=O)S1
InChIInChI=1S/C15H16N2OS2/c1-4-9-19-15-16-13(14(18)20-15)10-11-5-7-12(8-6-11)17(2)3/h4-8,10H,1,9H2,2-3H3
InChIKeyBYEUIMWDHFLFGD-UHFFFAOYSA-N
MW304.44 g/mol
LogP3.64
Rot. Bonds4

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

4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (PubChem CID 2922492) has the molecular formula C15H16N2OS2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
PubChem CID2922492
Molecular FormulaC15H16N2OS2
Molecular Weight304.44 g/mol
Exact Mass304.07
IUPAC Name4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
SMILESC=CCSC1=NC(=Cc2ccc(N(C)C)cc2)C(=O)S1
InChIInChI=1S/C15H16N2OS2/c1-4-9-19-15-16-13(14(18)20-15)10-11-5-7-12(8-6-11)17(2)3/h4-8,10H,1,9H2,2-3H3
InChIKeyBYEUIMWDHFLFGD-UHFFFAOYSA-N
XLogP3.64
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 139610909
4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923504
4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2922980
[2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2297026
4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923217
(4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 5296362
(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2297299
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2298444
(5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one
CID 6385639
(4E)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2299325
[2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2191171
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one
CID 2181241

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (CID 2922492) is 4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is C=CCSC1=NC(=Cc2ccc(N(C)C)cc2)C(=O)S1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The InChIKey is BYEUIMWDHFLFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS2/c1-4-9-19-15-16-13(14(18)20-15)10-11-5-7-12(8-6-11)17(2)3/h4-8,10H,1,9H2,2-3H3.
What are the key properties of 4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one has a molecular weight of 304.44 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2922492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).