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

C26H21N5O6S — CID 171333522

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

2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 171333522) has the molecular formula C26H21N5O6S and a molecular weight of 531.55 g/mol. Its IUPAC name is 2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 171333522
• Molecular Formula: C26H21N5O6S
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.12
• IUPAC Name: 2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: CCOc1ccc(-c2ccc(C=C(C#N)C(=O)Nc3nnc(COc4cccc(C)c4)s3)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H21N5O6S/c1-3-35-19-7-9-21(22(13-19)31(33)34)23-10-8-20(37-23)12-17(14-27)25(32)28-26-30-29-24(38-26)15-36-18-6-4-5-16(2)11-18/h4-13H,3,15H2,1-2H3,(H,28,30,32)
• InChIKey: HPQBOHWIVVDWOA-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 153.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	5.54
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 171333522) is 2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is CCOc1ccc(-c2ccc(C=C(C#N)C(=O)Nc3nnc(COc4cccc(C)c4)s3)o2)c([N+](=O)[O-])c1.

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

The InChIKey is HPQBOHWIVVDWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O6S/c1-3-35-19-7-9-21(22(13-19)31(33)34)23-10-8-20(37-23)12-17(14-27)25(32)28-26-30-29-24(38-26)15-36-18-6-4-5-16(2)11-18/h4-13H,3,15H2,1-2H3,(H,28,30,32).

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

2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 531.55 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 171333522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).