(5Z)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione

C19H15ClN2O2S — CID 2252012

IUPAC(5Z)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\C=C\c2ccccc2)C(=O)N1CNc1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O2S/c20-15-9-11-16(12-10-15)21-13-22-18(23)17(25-19(22)24)8-4-7-14-5-2-1-3-6-14/h1-12,21H,13H2/b7-4+,17-8-
InChIKeyWGIATYJKJMFNLS-GUSDSWBTSA-N
MW370.86 g/mol
LogP5.00
Rot. Bonds5

About (5Z)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2252012) has the molecular formula C19H15ClN2O2S and a molecular weight of 370.86 g/mol. Its IUPAC name is (5Z)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2252012
Molecular FormulaC19H15ClN2O2S
Molecular Weight370.86 g/mol
Exact Mass370.05
IUPAC Name(5Z)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\C=C\c2ccccc2)C(=O)N1CNc1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O2S/c20-15-9-11-16(12-10-15)21-13-22-18(23)17(25-19(22)24)8-4-7-14-5-2-1-3-6-14/h1-12,21H,13H2/b7-4+,17-8-
InChIKeyWGIATYJKJMFNLS-GUSDSWBTSA-N
XLogP5.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.86
LogP ≤ 55.00
H-Bond Donors ≤ 51
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-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione (CID 2252012) is (5Z)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\C=C\c2ccccc2)C(=O)N1CNc1ccc(Cl)cc1.
What is the InChIKey of (5Z)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WGIATYJKJMFNLS-GUSDSWBTSA-N. The full InChI is InChI=1S/C19H15ClN2O2S/c20-15-9-11-16(12-10-15)21-13-22-18(23)17(25-19(22)24)8-4-7-14-5-2-1-3-6-14/h1-12,21H,13H2/b7-4+,17-8-.
What are the key properties of (5Z)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 370.86 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2252012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).