1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea

C21H16ClN7OS2 — CID 70829343

About 1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea

1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea (PubChem CID 70829343) has the molecular formula C21H16ClN7OS2 and a molecular weight of 481.99 g/mol. Its IUPAC name is 1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea
• PubChem CID: 70829343
• Molecular Formula: C21H16ClN7OS2
• Molecular Weight: 481.99 g/mol
• Exact Mass: 481.05
• IUPAC Name: 1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea
• SMILES: Cn1c(CNC(=O)Nc2nnc(Sc3ccnc4cc(Cl)ccc34)s2)nc2ccccc21
• InChI: InChI=1S/C21H16ClN7OS2/c1-29-16-5-3-2-4-14(16)25-18(29)11-24-19(30)26-20-27-28-21(32-20)31-17-8-9-23-15-10-12(22)6-7-13(15)17/h2-10H,11H2,1H3,(H2,24,26,27,30)
• InChIKey: VTQBKRVOZIYYRK-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.99
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea?

The IUPAC name of 1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea (CID 70829343) is 1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea.

What is the SMILES notation for 1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea?

The canonical SMILES for 1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea is Cn1c(CNC(=O)Nc2nnc(Sc3ccnc4cc(Cl)ccc34)s2)nc2ccccc21.

What is the InChIKey of 1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea?

The InChIKey is VTQBKRVOZIYYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN7OS2/c1-29-16-5-3-2-4-14(16)25-18(29)11-24-19(30)26-20-27-28-21(32-20)31-17-8-9-23-15-10-12(22)6-7-13(15)17/h2-10H,11H2,1H3,(H2,24,26,27,30).

What are the key properties of 1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea?

1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea has a molecular weight of 481.99 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea is sourced from PubChem (CID 70829343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).