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

C19H13Cl2F3N4O3S2 — CID 4094220

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

5-chloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide (PubChem CID 4094220) has the molecular formula C19H13Cl2F3N4O3S2 and a molecular weight of 537.37 g/mol. Its IUPAC name is 5-chloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
• PubChem CID: 4094220
• Molecular Formula: C19H13Cl2F3N4O3S2
• Molecular Weight: 537.37 g/mol
• Exact Mass: 535.98
• IUPAC Name: 5-chloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
• SMILES: COc1ccc(Cl)cc1C(=O)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1
• InChI: InChI=1S/C19H13Cl2F3N4O3S2/c1-31-14-5-3-10(20)7-11(14)16(30)26-17-27-28-18(33-17)32-8-15(29)25-13-6-9(19(22,23)24)2-4-12(13)21/h2-7H,8H2,1H3,(H,25,29)(H,26,27,30)
• InChIKey: KOPVGJLWGYVNQF-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.37
LogP ≤ 5	5.86
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-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?

The IUPAC name of 5-chloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide (CID 4094220) is 5-chloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide.

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

The canonical SMILES for 5-chloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1.

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

The InChIKey is KOPVGJLWGYVNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N4O3S2/c1-31-14-5-3-10(20)7-11(14)16(30)26-17-27-28-18(33-17)32-8-15(29)25-13-6-9(19(22,23)24)2-4-12(13)21/h2-7H,8H2,1H3,(H,25,29)(H,26,27,30).

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

5-chloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide has a molecular weight of 537.37 g/mol, XLogP of 5.86, 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-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 4094220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).