3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C18H16ClN3O2S2 — CID 100603324

About 3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 100603324) has the molecular formula C18H16ClN3O2S2 and a molecular weight of 405.93 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
• PubChem CID: 100603324
• Molecular Formula: C18H16ClN3O2S2
• Molecular Weight: 405.93 g/mol
• Exact Mass: 405.04
• IUPAC Name: 3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
• SMILES: CCSc1nnc(NC(=O)c2cccc(OCc3ccccc3Cl)c2)s1
• InChI: InChI=1S/C18H16ClN3O2S2/c1-2-25-18-22-21-17(26-18)20-16(23)12-7-5-8-14(10-12)24-11-13-6-3-4-9-15(13)19/h3-10H,2,11H2,1H3,(H,20,21,23)
• InChIKey: WTJPFFRRTTTYDI-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.93
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
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 3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

The IUPAC name of 3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 100603324) is 3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

What is the SMILES notation for 3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

The canonical SMILES for 3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CCSc1nnc(NC(=O)c2cccc(OCc3ccccc3Cl)c2)s1.

What is the InChIKey of 3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

The InChIKey is WTJPFFRRTTTYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S2/c1-2-25-18-22-21-17(26-18)20-16(23)12-7-5-8-14(10-12)24-11-13-6-3-4-9-15(13)19/h3-10H,2,11H2,1H3,(H,20,21,23).

What are the key properties of 3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 405.93 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 100603324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).