N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide

C21H16N4O5S2 — CID 43840707

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide (PubChem CID 43840707) has the molecular formula C21H16N4O5S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
• PubChem CID: 43840707
• Molecular Formula: C21H16N4O5S2
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.06
• IUPAC Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
• SMILES: COc1ccc(-c2ccc(C(=O)Nc3nnc(SCc4ccccc4)s3)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C21H16N4O5S2/c1-29-14-7-8-15(16(11-14)25(27)28)17-9-10-18(30-17)19(26)22-20-23-24-21(32-20)31-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,22,23,26)
• InChIKey: JEHCSMSLLGXFMQ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 120.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide (CID 43840707) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide is COc1ccc(-c2ccc(C(=O)Nc3nnc(SCc4ccccc4)s3)o2)c([N+](=O)[O-])c1.

What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?

The InChIKey is JEHCSMSLLGXFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S2/c1-29-14-7-8-15(16(11-14)25(27)28)17-9-10-18(30-17)19(26)22-20-23-24-21(32-20)31-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,22,23,26).

What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide has a molecular weight of 468.52 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 43840707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).