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

C19H17BrN4O4S2 — CID 40832936

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

3-bromo-N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 40832936) has the molecular formula C19H17BrN4O4S2 and a molecular weight of 509.41 g/mol. Its IUPAC name is 3-bromo-N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 40832936
• Molecular Formula: C19H17BrN4O4S2
• Molecular Weight: 509.41 g/mol
• Exact Mass: 507.99
• IUPAC Name: 3-bromo-N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(Br)c3)s2)cc1OC
• InChI: InChI=1S/C19H17BrN4O4S2/c1-27-14-7-6-13(9-15(14)28-2)21-16(25)10-29-19-24-23-18(30-19)22-17(26)11-4-3-5-12(20)8-11/h3-9H,10H2,1-2H3,(H,21,25)(H,22,23,26)
• InChIKey: VHGIUOQFCLXCLL-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.41
LogP ≤ 5	4.30
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 3-bromo-N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 3-bromo-N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 40832936) is 3-bromo-N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 3-bromo-N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(Br)c3)s2)cc1OC.

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

The InChIKey is VHGIUOQFCLXCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O4S2/c1-27-14-7-6-13(9-15(14)28-2)21-16(25)10-29-19-24-23-18(30-19)22-17(26)11-4-3-5-12(20)8-11/h3-9H,10H2,1-2H3,(H,21,25)(H,22,23,26).

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

3-bromo-N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 509.41 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 40832936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).