4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C25H20FN3O2S2 — CID 18913131

About 4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 18913131) has the molecular formula C25H20FN3O2S2 and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• PubChem CID: 18913131
• Molecular Formula: C25H20FN3O2S2
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.10
• IUPAC Name: 4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• SMILES: Cc1csc(NC(=O)C(Sc2cccc(NC(=O)c3ccc(F)cc3)c2)c2ccccc2)n1
• InChI: InChI=1S/C25H20FN3O2S2/c1-16-15-32-25(27-16)29-24(31)22(17-6-3-2-4-7-17)33-21-9-5-8-20(14-21)28-23(30)18-10-12-19(26)13-11-18/h2-15,22H,1H3,(H,28,30)(H,27,29,31)
• InChIKey: FBXKRIJFPLKJMC-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The IUPAC name of 4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 18913131) is 4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is Cc1csc(NC(=O)C(Sc2cccc(NC(=O)c3ccc(F)cc3)c2)c2ccccc2)n1.

What is the InChIKey of 4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The InChIKey is FBXKRIJFPLKJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O2S2/c1-16-15-32-25(27-16)29-24(31)22(17-6-3-2-4-7-17)33-21-9-5-8-20(14-21)28-23(30)18-10-12-19(26)13-11-18/h2-15,22H,1H3,(H,28,30)(H,27,29,31).

What are the key properties of 4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 477.59 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18913131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).