3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

C18H12Cl3N3OS2 — CID 3325271

About 3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 3325271) has the molecular formula C18H12Cl3N3OS2 and a molecular weight of 456.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 3325271
• Molecular Formula: C18H12Cl3N3OS2
• Molecular Weight: 456.81 g/mol
• Exact Mass: 454.95
• IUPAC Name: 3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(Cl)cc1)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1
• InChI: InChI=1S/C18H12Cl3N3OS2/c19-13-5-1-11(2-6-13)3-8-16(25)22-17-23-24-18(27-17)26-10-12-4-7-14(20)9-15(12)21/h1-9H,10H2,(H,22,23,25)
• InChIKey: HLLGPAJWLQEWIV-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.81
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 3325271) is 3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The canonical SMILES for 3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1.

What is the InChIKey of 3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The InChIKey is HLLGPAJWLQEWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3N3OS2/c19-13-5-1-11(2-6-13)3-8-16(25)22-17-23-24-18(27-17)26-10-12-4-7-14(20)9-15(12)21/h1-9H,10H2,(H,22,23,25).

What are the key properties of 3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 456.81 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 3325271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).