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

C19H16Cl2N4O2S2 — CID 5055523

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

2,4-dichloro-N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 5055523) has the molecular formula C19H16Cl2N4O2S2 and a molecular weight of 467.40 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 5055523
• Molecular Formula: C19H16Cl2N4O2S2
• Molecular Weight: 467.40 g/mol
• Exact Mass: 466.01
• IUPAC Name: 2,4-dichloro-N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c(C)c1
• InChI: InChI=1S/C19H16Cl2N4O2S2/c1-10-3-6-15(11(2)7-10)22-16(26)9-28-19-25-24-18(29-19)23-17(27)13-5-4-12(20)8-14(13)21/h3-8H,9H2,1-2H3,(H,22,26)(H,23,24,27)
• InChIKey: HNEIZNKLLNIYEC-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.40
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2,4-dichloro-N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 5055523) is 2,4-dichloro-N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c(C)c1.

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

The InChIKey is HNEIZNKLLNIYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O2S2/c1-10-3-6-15(11(2)7-10)22-16(26)9-28-19-25-24-18(29-19)23-17(27)13-5-4-12(20)8-14(13)21/h3-8H,9H2,1-2H3,(H,22,26)(H,23,24,27).

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

2,4-dichloro-N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 467.40 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 5055523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).