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

C19H16BrClN4O4S2 — CID 44956852

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

5-bromo-2-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 44956852) has the molecular formula C19H16BrClN4O4S2 and a molecular weight of 543.85 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 44956852
• Molecular Formula: C19H16BrClN4O4S2
• Molecular Weight: 543.85 g/mol
• Exact Mass: 541.95
• IUPAC Name: 5-bromo-2-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3cc(Br)ccc3Cl)s2)c1
• InChI: InChI=1S/C19H16BrClN4O4S2/c1-28-11-4-6-15(29-2)14(8-11)22-16(26)9-30-19-25-24-18(31-19)23-17(27)12-7-10(20)3-5-13(12)21/h3-8H,9H2,1-2H3,(H,22,26)(H,23,24,27)
• InChIKey: OXZWDEGNEZZNBF-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.85
LogP ≤ 5	4.95
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 5-bromo-2-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 5-bromo-2-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 44956852) is 5-bromo-2-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 5-bromo-2-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3cc(Br)ccc3Cl)s2)c1.

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

The InChIKey is OXZWDEGNEZZNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN4O4S2/c1-28-11-4-6-15(29-2)14(8-11)22-16(26)9-30-19-25-24-18(31-19)23-17(27)12-7-10(20)3-5-13(12)21/h3-8H,9H2,1-2H3,(H,22,26)(H,23,24,27).

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

5-bromo-2-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 543.85 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 44956852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).