(5Z)-3-[2-(dimethylamino)ethyl]-5-[(E)-4-phenylbut-3-enylidene]-1,3-thiazolidine-2,4-dione

C17H20N2O2S — CID 45485996

IUPAC(5Z)-3-[2-(dimethylamino)ethyl]-5-[(E)-4-phenylbut-3-enylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)CCN1C(=O)S/C(=C\C/C=C/c2ccccc2)C1=O
InChIInChI=1S/C17H20N2O2S/c1-18(2)12-13-19-16(20)15(22-17(19)21)11-7-6-10-14-8-4-3-5-9-14/h3-6,8-11H,7,12-13H2,1-2H3/b10-6+,15-11-
InChIKeyKEWFTRCRWUODIK-RCTBWUFCSA-N
MW316.43 g/mol
LogP3.23
Rot. Bonds6

About (5Z)-3-[2-(dimethylamino)ethyl]-5-[(E)-4-phenylbut-3-enylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(dimethylamino)ethyl]-5-[(E)-4-phenylbut-3-enylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 45485996) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is (5Z)-3-[2-(dimethylamino)ethyl]-5-[(E)-4-phenylbut-3-enylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-(dimethylamino)ethyl]-5-[(E)-4-phenylbut-3-enylidene]-1,3-thiazolidine-2,4-dione
PubChem CID45485996
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name(5Z)-3-[2-(dimethylamino)ethyl]-5-[(E)-4-phenylbut-3-enylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)CCN1C(=O)S/C(=C\C/C=C/c2ccccc2)C1=O
InChIInChI=1S/C17H20N2O2S/c1-18(2)12-13-19-16(20)15(22-17(19)21)11-7-6-10-14-8-4-3-5-9-14/h3-6,8-11H,7,12-13H2,1-2H3/b10-6+,15-11-
InChIKeyKEWFTRCRWUODIK-RCTBWUFCSA-N
XLogP3.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(dimethylamino)ethyl]-5-[(E)-4-phenylbut-3-enylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-(dimethylamino)ethyl]-5-[(E)-4-phenylbut-3-enylidene]-1,3-thiazolidine-2,4-dione (CID 45485996) is (5Z)-3-[2-(dimethylamino)ethyl]-5-[(E)-4-phenylbut-3-enylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[2-(dimethylamino)ethyl]-5-[(E)-4-phenylbut-3-enylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-(dimethylamino)ethyl]-5-[(E)-4-phenylbut-3-enylidene]-1,3-thiazolidine-2,4-dione is CN(C)CCN1C(=O)S/C(=C\C/C=C/c2ccccc2)C1=O.
What is the InChIKey of (5Z)-3-[2-(dimethylamino)ethyl]-5-[(E)-4-phenylbut-3-enylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KEWFTRCRWUODIK-RCTBWUFCSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-18(2)12-13-19-16(20)15(22-17(19)21)11-7-6-10-14-8-4-3-5-9-14/h3-6,8-11H,7,12-13H2,1-2H3/b10-6+,15-11-.
What are the key properties of (5Z)-3-[2-(dimethylamino)ethyl]-5-[(E)-4-phenylbut-3-enylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-(dimethylamino)ethyl]-5-[(E)-4-phenylbut-3-enylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 316.43 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(dimethylamino)ethyl]-5-[(E)-4-phenylbut-3-enylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 45485996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).