1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea

C24H21BrClN3O2S — CID 108882546

About 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea

1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea (PubChem CID 108882546) has the molecular formula C24H21BrClN3O2S and a molecular weight of 530.88 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
• PubChem CID: 108882546
• Molecular Formula: C24H21BrClN3O2S
• Molecular Weight: 530.88 g/mol
• Exact Mass: 529.02
• IUPAC Name: 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)NCCCOc4ccc(Br)cc4Cl)cc3)sc2c1
• InChI: InChI=1S/C24H21BrClN3O2S/c1-15-3-9-20-22(13-15)32-23(29-20)16-4-7-18(8-5-16)28-24(30)27-11-2-12-31-21-10-6-17(25)14-19(21)26/h3-10,13-14H,2,11-12H2,1H3,(H2,27,28,30)
• InChIKey: IZFQABZTVVWYTC-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.88
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?

The IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea (CID 108882546) is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea.

What is the SMILES notation for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?

The canonical SMILES for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea is Cc1ccc2nc(-c3ccc(NC(=O)NCCCOc4ccc(Br)cc4Cl)cc3)sc2c1.

What is the InChIKey of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?

The InChIKey is IZFQABZTVVWYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClN3O2S/c1-15-3-9-20-22(13-15)32-23(29-20)16-4-7-18(8-5-16)28-24(30)27-11-2-12-31-21-10-6-17(25)14-19(21)26/h3-10,13-14H,2,11-12H2,1H3,(H2,27,28,30).

What are the key properties of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?

1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea has a molecular weight of 530.88 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea is sourced from PubChem (CID 108882546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).