N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-iodo-4-methylbenzamide

C17H12Cl2IN3OS2 — CID 100528229

About N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-iodo-4-methylbenzamide

N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-iodo-4-methylbenzamide (PubChem CID 100528229) has the molecular formula C17H12Cl2IN3OS2 and a molecular weight of 536.25 g/mol. Its IUPAC name is N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-iodo-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-iodo-4-methylbenzamide
• PubChem CID: 100528229
• Molecular Formula: C17H12Cl2IN3OS2
• Molecular Weight: 536.25 g/mol
• Exact Mass: 534.88
• IUPAC Name: N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-iodo-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)c(I)c1
• InChI: InChI=1S/C17H12Cl2IN3OS2/c1-9-5-6-10(14(20)7-9)15(24)21-16-22-23-17(26-16)25-8-11-12(18)3-2-4-13(11)19/h2-7H,8H2,1H3,(H,21,22,24)
• InChIKey: ZQPSLSODTGZRFB-UHFFFAOYSA-N
• XLogP: 6.30
• 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	536.25
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-iodo-4-methylbenzamide?

The IUPAC name of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-iodo-4-methylbenzamide (CID 100528229) is N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-iodo-4-methylbenzamide.

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

The canonical SMILES for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-iodo-4-methylbenzamide is Cc1ccc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)c(I)c1.

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

The InChIKey is ZQPSLSODTGZRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2IN3OS2/c1-9-5-6-10(14(20)7-9)15(24)21-16-22-23-17(26-16)25-8-11-12(18)3-2-4-13(11)19/h2-7H,8H2,1H3,(H,21,22,24).

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

N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-iodo-4-methylbenzamide has a molecular weight of 536.25 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-iodo-4-methylbenzamide is sourced from PubChem (CID 100528229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).