(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione

C14H12N2O4S — CID 2187637

IUPAC(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/C=C/c2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C14H12N2O4S/c1-2-15-13(17)12(21-14(15)18)9-5-7-10-6-3-4-8-11(10)16(19)20/h3-9H,2H2,1H3/b7-5+,12-9+
InChIKeyQKPNHYHIGOGSAW-SWCFZJNMSA-N
MW304.33 g/mol
LogP3.21
Rot. Bonds4

About (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2187637) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2187637
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/C=C/c2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C14H12N2O4S/c1-2-15-13(17)12(21-14(15)18)9-5-7-10-6-3-4-8-11(10)16(19)20/h3-9H,2H2,1H3/b7-5+,12-9+
InChIKeyQKPNHYHIGOGSAW-SWCFZJNMSA-N
XLogP3.21
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione (CID 2187637) is (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/C=C/c2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QKPNHYHIGOGSAW-SWCFZJNMSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-2-15-13(17)12(21-14(15)18)9-5-7-10-6-3-4-8-11(10)16(19)20/h3-9H,2H2,1H3/b7-5+,12-9+.
What are the key properties of (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 304.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2187637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).