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

C18H14Cl2N4O2S2 — CID 40832905

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

2,4-dichloro-N-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 40832905) has the molecular formula C18H14Cl2N4O2S2 and a molecular weight of 453.38 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 40832905
• Molecular Formula: C18H14Cl2N4O2S2
• Molecular Weight: 453.38 g/mol
• Exact Mass: 451.99
• IUPAC Name: 2,4-dichloro-N-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1
• InChI: InChI=1S/C18H14Cl2N4O2S2/c1-10-4-2-3-5-14(10)21-15(25)9-27-18-24-23-17(28-18)22-16(26)12-7-6-11(19)8-13(12)20/h2-8H,9H2,1H3,(H,21,25)(H,22,23,26)
• InChIKey: KMKBBKGYEAFVON-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.38
LogP ≤ 5	5.14
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-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 40832905) is 2,4-dichloro-N-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1.

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

The InChIKey is KMKBBKGYEAFVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O2S2/c1-10-4-2-3-5-14(10)21-15(25)9-27-18-24-23-17(28-18)22-16(26)12-7-6-11(19)8-13(12)20/h2-8H,9H2,1H3,(H,21,25)(H,22,23,26).

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

2,4-dichloro-N-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 453.38 g/mol, XLogP of 5.14, 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-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 40832905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).