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

C19H18N4O4S2 — CID 3400271

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

N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide (PubChem CID 3400271) has the molecular formula C19H18N4O4S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
• PubChem CID: 3400271
• Molecular Formula: C19H18N4O4S2
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.08
• IUPAC Name: N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3)s2)cc1OC
• InChI: InChI=1S/C19H18N4O4S2/c1-26-14-9-8-12(10-15(14)27-2)17(25)21-18-22-23-19(29-18)28-11-16(24)20-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,24)(H,21,22,25)
• InChIKey: IZRXBCVVGSTGRK-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide (CID 3400271) is N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3)s2)cc1OC.

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

The InChIKey is IZRXBCVVGSTGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S2/c1-26-14-9-8-12(10-15(14)27-2)17(25)21-18-22-23-19(29-18)28-11-16(24)20-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,24)(H,21,22,25).

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

N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 430.51 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3400271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).