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

C16H15N7O6S3 — CID 23792202

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

4,5-dimethoxy-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (PubChem CID 23792202) has the molecular formula C16H15N7O6S3 and a molecular weight of 497.54 g/mol. Its IUPAC name is 4,5-dimethoxy-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

• Compound Name: 4,5-dimethoxy-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
• PubChem CID: 23792202
• Molecular Formula: C16H15N7O6S3
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.02
• IUPAC Name: 4,5-dimethoxy-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
• SMILES: COc1cc(C(=O)Nc2nnc(SCC(=O)Nc3nnc(C)s3)s2)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C16H15N7O6S3/c1-7-19-20-14(31-7)17-12(24)6-30-16-22-21-15(32-16)18-13(25)8-4-10(28-2)11(29-3)5-9(8)23(26)27/h4-5H,6H2,1-3H3,(H,17,20,24)(H,18,21,25)
• InChIKey: LBCLGDMPUMVJBT-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 171.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 4,5-dimethoxy-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?

The IUPAC name of 4,5-dimethoxy-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (CID 23792202) is 4,5-dimethoxy-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

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

The canonical SMILES for 4,5-dimethoxy-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is COc1cc(C(=O)Nc2nnc(SCC(=O)Nc3nnc(C)s3)s2)c([N+](=O)[O-])cc1OC.

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

The InChIKey is LBCLGDMPUMVJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O6S3/c1-7-19-20-14(31-7)17-12(24)6-30-16-22-21-15(32-16)18-13(25)8-4-10(28-2)11(29-3)5-9(8)23(26)27/h4-5H,6H2,1-3H3,(H,17,20,24)(H,18,21,25).

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

4,5-dimethoxy-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide has a molecular weight of 497.54 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethoxy-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 23792202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).