1-[2-(4-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea

C23H20FN3OS — CID 108902175

About 1-[2-(4-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea

1-[2-(4-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea (PubChem CID 108902175) has the molecular formula C23H20FN3OS and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
• PubChem CID: 108902175
• Molecular Formula: C23H20FN3OS
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.13
• IUPAC Name: 1-[2-(4-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)NCCc4ccc(F)cc4)cc3)sc2c1
• InChI: InChI=1S/C23H20FN3OS/c1-15-2-11-20-21(14-15)29-22(27-20)17-5-9-19(10-6-17)26-23(28)25-13-12-16-3-7-18(24)8-4-16/h2-11,14H,12-13H2,1H3,(H2,25,26,28)
• InChIKey: DBRVMVMODJYFFA-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea (CID 108902175) is 1-[2-(4-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea.

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

The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea is Cc1ccc2nc(-c3ccc(NC(=O)NCCc4ccc(F)cc4)cc3)sc2c1.

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

The InChIKey is DBRVMVMODJYFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3OS/c1-15-2-11-20-21(14-15)29-22(27-20)17-5-9-19(10-6-17)26-23(28)25-13-12-16-3-7-18(24)8-4-16/h2-11,14H,12-13H2,1H3,(H2,25,26,28).

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

1-[2-(4-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea has a molecular weight of 405.50 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea is sourced from PubChem (CID 108902175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).