(Z)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide

C25H19N5O5S2 — CID 170918463

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

(Z)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 170918463) has the molecular formula C25H19N5O5S2 and a molecular weight of 533.59 g/mol. Its IUPAC name is (Z)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 170918463
• Molecular Formula: C25H19N5O5S2
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.08
• IUPAC Name: (Z)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
• SMILES: CCOc1ccc(-c2ccc(/C=C(/C#N)C(=O)Nc3nnc(SCc4ccccc4)s3)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H19N5O5S2/c1-2-34-18-8-10-20(21(13-18)30(32)33)22-11-9-19(35-22)12-17(14-26)23(31)27-24-28-29-25(37-24)36-15-16-6-4-3-5-7-16/h3-13H,2,15H2,1H3,(H,27,28,31)/b17-12-
• InChIKey: HAGUKOTVPAOQFR-ATVHPVEESA-N
• XLogP: 5.94
• TPSA: 144.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (Z)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide (CID 170918463) is (Z)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for (Z)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide is CCOc1ccc(-c2ccc(/C=C(/C#N)C(=O)Nc3nnc(SCc4ccccc4)s3)o2)c([N+](=O)[O-])c1.

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

The InChIKey is HAGUKOTVPAOQFR-ATVHPVEESA-N. The full InChI is InChI=1S/C25H19N5O5S2/c1-2-34-18-8-10-20(21(13-18)30(32)33)22-11-9-19(35-22)12-17(14-26)23(31)27-24-28-29-25(37-24)36-15-16-6-4-3-5-7-16/h3-13H,2,15H2,1H3,(H,27,28,31)/b17-12-.

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

(Z)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 533.59 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 170918463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).