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

C23H19ClN4O2S2 — CID 18845938

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

(2E,5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18845938) has the molecular formula C23H19ClN4O2S2 and a molecular weight of 483.02 g/mol. Its IUPAC name is (2E,5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 18845938
• Molecular Formula: C23H19ClN4O2S2
• Molecular Weight: 483.02 g/mol
• Exact Mass: 482.06
• IUPAC Name: (2E,5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)S/C1=N/c1nnc(C)s1
• InChI: InChI=1S/C23H19ClN4O2S2/c1-3-11-28-21(29)20(32-23(28)25-22-27-26-15(2)31-22)13-17-5-4-6-19(12-17)30-14-16-7-9-18(24)10-8-16/h3-10,12-13H,1,11,14H2,2H3/b20-13-,25-23+
• InChIKey: BCIIRURISJQGDD-DMDNQVQLSA-N
• XLogP: 5.87
• TPSA: 67.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.02
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (2E,5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18845938) is (2E,5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)S/C1=N/c1nnc(C)s1.

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

The InChIKey is BCIIRURISJQGDD-DMDNQVQLSA-N. The full InChI is InChI=1S/C23H19ClN4O2S2/c1-3-11-28-21(29)20(32-23(28)25-22-27-26-15(2)31-22)13-17-5-4-6-19(12-17)30-14-16-7-9-18(24)10-8-16/h3-10,12-13H,1,11,14H2,2H3/b20-13-,25-23+.

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

(2E,5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 483.02 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).