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

C18H13Cl3N4O3S2 — CID 44956753

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

5-chloro-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide (PubChem CID 44956753) has the molecular formula C18H13Cl3N4O3S2 and a molecular weight of 503.82 g/mol. Its IUPAC name is 5-chloro-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
• PubChem CID: 44956753
• Molecular Formula: C18H13Cl3N4O3S2
• Molecular Weight: 503.82 g/mol
• Exact Mass: 501.95
• IUPAC Name: 5-chloro-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
• SMILES: COc1ccc(Cl)cc1C(=O)Nc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)s1
• InChI: InChI=1S/C18H13Cl3N4O3S2/c1-28-14-5-2-9(19)6-11(14)16(27)23-17-24-25-18(30-17)29-8-15(26)22-10-3-4-12(20)13(21)7-10/h2-7H,8H2,1H3,(H,22,26)(H,23,24,27)
• InChIKey: LYHXUJAWAYLFAT-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.82
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 5-chloro-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide (CID 44956753) is 5-chloro-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide.

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

The canonical SMILES for 5-chloro-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)Nc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)s1.

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

The InChIKey is LYHXUJAWAYLFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N4O3S2/c1-28-14-5-2-9(19)6-11(14)16(27)23-17-24-25-18(30-17)29-8-15(26)22-10-3-4-12(20)13(21)7-10/h2-7H,8H2,1H3,(H,22,26)(H,23,24,27).

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

5-chloro-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide has a molecular weight of 503.82 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 44956753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).