1-(2,3-dimethylphenyl)-3-[3-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]urea

C24H22FN3O2S — CID 42804375

About 1-(2,3-dimethylphenyl)-3-[3-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]urea

1-(2,3-dimethylphenyl)-3-[3-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]urea (PubChem CID 42804375) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[3-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dimethylphenyl)-3-[3-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]urea
• PubChem CID: 42804375
• Molecular Formula: C24H22FN3O2S
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.14
• IUPAC Name: 1-(2,3-dimethylphenyl)-3-[3-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]urea
• SMILES: Cc1cccc(NC(=O)Nc2cccc(C3SCC(=O)N3c3ccc(F)cc3)c2)c1C
• InChI: InChI=1S/C24H22FN3O2S/c1-15-5-3-8-21(16(15)2)27-24(30)26-19-7-4-6-17(13-19)23-28(22(29)14-31-23)20-11-9-18(25)10-12-20/h3-13,23H,14H2,1-2H3,(H2,26,27,30)
• InChIKey: KSVLRTVAFCAXIF-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[3-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]urea?

The IUPAC name of 1-(2,3-dimethylphenyl)-3-[3-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]urea (CID 42804375) is 1-(2,3-dimethylphenyl)-3-[3-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[3-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]urea?

The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[3-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]urea is Cc1cccc(NC(=O)Nc2cccc(C3SCC(=O)N3c3ccc(F)cc3)c2)c1C.

What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[3-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]urea?

The InChIKey is KSVLRTVAFCAXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-15-5-3-8-21(16(15)2)27-24(30)26-19-7-4-6-17(13-19)23-28(22(29)14-31-23)20-11-9-18(25)10-12-20/h3-13,23H,14H2,1-2H3,(H2,26,27,30).

What are the key properties of 1-(2,3-dimethylphenyl)-3-[3-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]urea?

1-(2,3-dimethylphenyl)-3-[3-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]urea has a molecular weight of 435.52 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethylphenyl)-3-[3-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]urea is sourced from PubChem (CID 42804375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).