5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C17H18N2O2S — CID 1233402

IUPAC5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)SC(=CC=Cc2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C17H18N2O2S/c1-4-12-19-16(20)15(22-17(19)21)7-5-6-13-8-10-14(11-9-13)18(2)3/h4-11H,1,12H2,2-3H3
InChIKeyUXINTBOOWABSFI-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.53
Rot. Bonds5

About 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 1233402) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID1233402
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)SC(=CC=Cc2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C17H18N2O2S/c1-4-12-19-16(20)15(22-17(19)21)7-5-6-13-8-10-14(11-9-13)18(2)3/h4-11H,1,12H2,2-3H3
InChIKeyUXINTBOOWABSFI-UHFFFAOYSA-N
XLogP3.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3459384
(5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 98468081
5-[3-(furan-2-yl)prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1279205
(5Z)-5-[[4-(4-methylphenyl)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 88888187
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1335217
(5E)-3-cyclohexyl-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2256277
(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 88888294
3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2874189
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1307443
(5Z)-2-(4-hydroxyphenyl)imino-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 6392227
ethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2180071
(5E)-3-(anilinomethyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 2252109

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 1233402) is 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)SC(=CC=Cc2ccc(N(C)C)cc2)C1=O.
What is the InChIKey of 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is UXINTBOOWABSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-4-12-19-16(20)15(22-17(19)21)7-5-6-13-8-10-14(11-9-13)18(2)3/h4-11H,1,12H2,2-3H3.
What are the key properties of 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 314.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1233402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).