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

C19H17N5O6S2 — CID 40832335

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

N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (PubChem CID 40832335) has the molecular formula C19H17N5O6S2 and a molecular weight of 475.51 g/mol. Its IUPAC name is N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
• PubChem CID: 40832335
• Molecular Formula: C19H17N5O6S2
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.06
• IUPAC Name: N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
• SMILES: COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3[N+](=O)[O-])s2)cc1OC
• InChI: InChI=1S/C19H17N5O6S2/c1-29-14-8-7-11(9-15(14)30-2)20-16(25)10-31-19-23-22-18(32-19)21-17(26)12-5-3-4-6-13(12)24(27)28/h3-9H,10H2,1-2H3,(H,20,25)(H,21,22,26)
• InChIKey: JPZHFOCOARLEQM-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 145.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?

The IUPAC name of N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (CID 40832335) is N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

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

The canonical SMILES for N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3[N+](=O)[O-])s2)cc1OC.

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

The InChIKey is JPZHFOCOARLEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O6S2/c1-29-14-8-7-11(9-15(14)30-2)20-16(25)10-31-19-23-22-18(32-19)21-17(26)12-5-3-4-6-13(12)24(27)28/h3-9H,10H2,1-2H3,(H,20,25)(H,21,22,26).

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

N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide has a molecular weight of 475.51 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 40832335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).