3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C17H14ClN3OS2 — CID 18864455

About 3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 18864455) has the molecular formula C17H14ClN3OS2 and a molecular weight of 375.91 g/mol. Its IUPAC name is 3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 18864455
• Molecular Formula: C17H14ClN3OS2
• Molecular Weight: 375.91 g/mol
• Exact Mass: 375.03
• IUPAC Name: 3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1cccc(CSc2nnc(NC(=O)c3cccc(Cl)c3)s2)c1
• InChI: InChI=1S/C17H14ClN3OS2/c1-11-4-2-5-12(8-11)10-23-17-21-20-16(24-17)19-15(22)13-6-3-7-14(18)9-13/h2-9H,10H2,1H3,(H,19,20,22)
• InChIKey: VEVPRXDMBFFEGR-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.91
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 18864455) is 3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1cccc(CSc2nnc(NC(=O)c3cccc(Cl)c3)s2)c1.

What is the InChIKey of 3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is VEVPRXDMBFFEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS2/c1-11-4-2-5-12(8-11)10-23-17-21-20-16(24-17)19-15(22)13-6-3-7-14(18)9-13/h2-9H,10H2,1H3,(H,19,20,22).

What are the key properties of 3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 375.91 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 18864455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).