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

C18H14Cl2N4O2S2 — CID 40833307

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

N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (PubChem CID 40833307) has the molecular formula C18H14Cl2N4O2S2 and a molecular weight of 453.38 g/mol. Its IUPAC name is N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
• PubChem CID: 40833307
• Molecular Formula: C18H14Cl2N4O2S2
• Molecular Weight: 453.38 g/mol
• Exact Mass: 451.99
• IUPAC Name: N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1
• InChI: InChI=1S/C18H14Cl2N4O2S2/c1-10-2-4-11(5-3-10)16(26)22-17-23-24-18(28-17)27-9-15(25)21-12-6-7-13(19)14(20)8-12/h2-8H,9H2,1H3,(H,21,25)(H,22,23,26)
• InChIKey: IOVOQWJVCAXTLX-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 N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?

The IUPAC name of N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (CID 40833307) is N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.

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

The canonical SMILES for N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1.

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

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

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

N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide 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 N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 40833307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).