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

C17H16N2O2S — CID 1209837

IUPAC(5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C17H16N2O2S/c1-4-12-19-16(20)15(22-17(19)21)7-5-6-13-8-10-14(11-9-13)18(2)3/h1,5-11H,12H2,2-3H3/b6-5+,15-7+
InChIKeyFGWNHVLONQUFRS-CSNJMMPQSA-N
MW312.39 g/mol
LogP2.98
Rot. Bonds4

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

(5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 1209837) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is (5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID1209837
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name(5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C17H16N2O2S/c1-4-12-19-16(20)15(22-17(19)21)7-5-6-13-8-10-14(11-9-13)18(2)3/h1,5-11H,12H2,2-3H3/b6-5+,15-7+
InChIKeyFGWNHVLONQUFRS-CSNJMMPQSA-N
XLogP2.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.98
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 1209837) is (5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O.
What is the InChIKey of (5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is FGWNHVLONQUFRS-CSNJMMPQSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-4-12-19-16(20)15(22-17(19)21)7-5-6-13-8-10-14(11-9-13)18(2)3/h1,5-11H,12H2,2-3H3/b6-5+,15-7+.
What are the key properties of (5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 312.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1209837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).