(E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C19H13Cl2N3O2S2 — CID 6192126

About (E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 6192126) has the molecular formula C19H13Cl2N3O2S2 and a molecular weight of 450.37 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 6192126
• Molecular Formula: C19H13Cl2N3O2S2
• Molecular Weight: 450.37 g/mol
• Exact Mass: 448.98
• IUPAC Name: (E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1nnc(SCC(=O)c2ccccc2)s1
• InChI: InChI=1S/C19H13Cl2N3O2S2/c20-14-8-6-12(15(21)10-14)7-9-17(26)22-18-23-24-19(28-18)27-11-16(25)13-4-2-1-3-5-13/h1-10H,11H2,(H,22,23,26)/b9-7+
• InChIKey: GWZFJIIWXIFNNR-VQHVLOKHSA-N
• XLogP: 5.47
• TPSA: 71.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.37
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 6192126) is (E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1nnc(SCC(=O)c2ccccc2)s1.

What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The InChIKey is GWZFJIIWXIFNNR-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H13Cl2N3O2S2/c20-14-8-6-12(15(21)10-14)7-9-17(26)22-18-23-24-19(28-18)27-11-16(25)13-4-2-1-3-5-13/h1-10H,11H2,(H,22,23,26)/b9-7+.

What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

(E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 450.37 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 6192126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).