N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide

C19H16N6O5S2 — CID 40833256

About N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide

N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (PubChem CID 40833256) has the molecular formula C19H16N6O5S2 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
• PubChem CID: 40833256
• Molecular Formula: C19H16N6O5S2
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.06
• IUPAC Name: N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
• SMILES: CC(=O)Nc1cccc(NC(=O)CSc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)s2)c1
• InChI: InChI=1S/C19H16N6O5S2/c1-11(26)20-13-5-3-6-14(9-13)21-16(27)10-31-19-24-23-18(32-19)22-17(28)12-4-2-7-15(8-12)25(29)30/h2-9H,10H2,1H3,(H,20,26)(H,21,27)(H,22,23,28)
• InChIKey: BBVMWJWSRVKEBF-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 156.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
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-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?

The IUPAC name of N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (CID 40833256) is N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.

What is the SMILES notation for N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?

The canonical SMILES for N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is CC(=O)Nc1cccc(NC(=O)CSc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)s2)c1.

What is the InChIKey of N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?

The InChIKey is BBVMWJWSRVKEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O5S2/c1-11(26)20-13-5-3-6-14(9-13)21-16(27)10-31-19-24-23-18(32-19)22-17(28)12-4-2-7-15(8-12)25(29)30/h2-9H,10H2,1H3,(H,20,26)(H,21,27)(H,22,23,28).

What are the key properties of N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?

N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide has a molecular weight of 472.51 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 40833256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).