(5E)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H15ClN2OS2 — CID 6448362

IUPAC(5E)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\C=C\c2ccccc2)SC(=S)N1CNc1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2OS2/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+
InChIKeyRDKPKVVYSBBYSR-AQHRCUNFSA-N
MW386.93 g/mol
LogP5.17
Rot. Bonds5

About (5E)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6448362) has the molecular formula C19H15ClN2OS2 and a molecular weight of 386.93 g/mol. Its IUPAC name is (5E)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6448362
Molecular FormulaC19H15ClN2OS2
Molecular Weight386.93 g/mol
Exact Mass386.03
IUPAC Name(5E)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\C=C\c2ccccc2)SC(=S)N1CNc1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2OS2/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+
InChIKeyRDKPKVVYSBBYSR-AQHRCUNFSA-N
XLogP5.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.93
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6448362) is (5E)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\C=C\c2ccccc2)SC(=S)N1CNc1ccc(Cl)cc1.
What is the InChIKey of (5E)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RDKPKVVYSBBYSR-AQHRCUNFSA-N. The full InChI is InChI=1S/C19H15ClN2OS2/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 (5E)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 386.93 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(4-chloroanilino)methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6448362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).