(5E)-2-[(5-butyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

C19H19ClN4OS2 — CID 7559813

About (5E)-2-[(5-butyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

(5E)-2-[(5-butyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 7559813) has the molecular formula C19H19ClN4OS2 and a molecular weight of 418.98 g/mol. Its IUPAC name is (5E)-2-[(5-butyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-[(5-butyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 7559813
• Molecular Formula: C19H19ClN4OS2
• Molecular Weight: 418.98 g/mol
• Exact Mass: 418.07
• IUPAC Name: (5E)-2-[(5-butyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=Nc1nnc(CCCC)s1
• InChI: InChI=1S/C19H19ClN4OS2/c1-3-5-6-16-22-23-18(27-16)21-19-24(11-4-2)17(25)15(26-19)12-13-7-9-14(20)10-8-13/h4,7-10,12H,2-3,5-6,11H2,1H3/b15-12+,21-19?
• InChIKey: JVYSLEHPYXEOAR-XKVNCICUSA-N
• XLogP: 5.32
• TPSA: 58.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.98
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(5-butyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-[(5-butyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 7559813) is (5E)-2-[(5-butyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-[(5-butyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-[(5-butyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=Nc1nnc(CCCC)s1.

What is the InChIKey of (5E)-2-[(5-butyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is JVYSLEHPYXEOAR-XKVNCICUSA-N. The full InChI is InChI=1S/C19H19ClN4OS2/c1-3-5-6-16-22-23-18(27-16)21-19-24(11-4-2)17(25)15(26-19)12-13-7-9-14(20)10-8-13/h4,7-10,12H,2-3,5-6,11H2,1H3/b15-12+,21-19?.

What are the key properties of (5E)-2-[(5-butyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

(5E)-2-[(5-butyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 418.98 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[(5-butyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 7559813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).