5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C16H9BrCl3N3OS2 — CID 100537532

About 5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100537532) has the molecular formula C16H9BrCl3N3OS2 and a molecular weight of 509.67 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 100537532
• Molecular Formula: C16H9BrCl3N3OS2
• Molecular Weight: 509.67 g/mol
• Exact Mass: 506.84
• IUPAC Name: 5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)c1cc(Br)ccc1Cl
• InChI: InChI=1S/C16H9BrCl3N3OS2/c17-8-4-5-13(20)9(6-8)14(24)21-15-22-23-16(26-15)25-7-10-11(18)2-1-3-12(10)19/h1-6H,7H2,(H,21,22,24)
• InChIKey: IUMIXOZLNOLUAI-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	6.81
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 5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100537532) is 5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)c1cc(Br)ccc1Cl.

What is the InChIKey of 5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is IUMIXOZLNOLUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrCl3N3OS2/c17-8-4-5-13(20)9(6-8)14(24)21-15-22-23-16(26-15)25-7-10-11(18)2-1-3-12(10)19/h1-6H,7H2,(H,21,22,24).

What are the key properties of 5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 509.67 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100537532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).