(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C18H13ClN4O2S2 — CID 170916158

About (Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170916158) has the molecular formula C18H13ClN4O2S2 and a molecular weight of 416.92 g/mol. Its IUPAC name is (Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 170916158
• Molecular Formula: C18H13ClN4O2S2
• Molecular Weight: 416.92 g/mol
• Exact Mass: 416.02
• IUPAC Name: (Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: CCSc1nsc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(Cl)cc3)o2)n1
• InChI: InChI=1S/C18H13ClN4O2S2/c1-2-26-18-22-17(27-23-18)21-16(24)12(10-20)9-14-7-8-15(25-14)11-3-5-13(19)6-4-11/h3-9H,2H2,1H3,(H,21,22,23,24)/b12-9-
• InChIKey: OXGKWEMEBZPCSJ-XFXZXTDPSA-N
• XLogP: 5.11
• TPSA: 91.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.92
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170916158) is (Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CCSc1nsc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(Cl)cc3)o2)n1.

What is the InChIKey of (Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The InChIKey is OXGKWEMEBZPCSJ-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H13ClN4O2S2/c1-2-26-18-22-17(27-23-18)21-16(24)12(10-20)9-14-7-8-15(25-14)11-3-5-13(19)6-4-11/h3-9H,2H2,1H3,(H,21,22,23,24)/b12-9-.

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

(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 416.92 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170916158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).