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

C34H24FN3O2S2 — CID 18899832

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

4-fluoro-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 18899832) has the molecular formula C34H24FN3O2S2 and a molecular weight of 589.72 g/mol. Its IUPAC name is 4-fluoro-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• PubChem CID: 18899832
• Molecular Formula: C34H24FN3O2S2
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.13
• IUPAC Name: 4-fluoro-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c2ccccc2)c1)c1ccc(F)cc1
• InChI: InChI=1S/C34H24FN3O2S2/c35-27-17-15-24(16-18-27)32(39)36-28-11-6-12-29(20-28)42-31(23-8-2-1-3-9-23)33(40)38-34-37-30(21-41-34)26-14-13-22-7-4-5-10-25(22)19-26/h1-21,31H,(H,36,39)(H,37,38,40)
• InChIKey: JGDTYYCNLXHESR-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	8.83
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-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The IUPAC name of 4-fluoro-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 18899832) is 4-fluoro-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

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

The canonical SMILES for 4-fluoro-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c2ccccc2)c1)c1ccc(F)cc1.

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

The InChIKey is JGDTYYCNLXHESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24FN3O2S2/c35-27-17-15-24(16-18-27)32(39)36-28-11-6-12-29(20-28)42-31(23-8-2-1-3-9-23)33(40)38-34-37-30(21-41-34)26-14-13-22-7-4-5-10-25(22)19-26/h1-21,31H,(H,36,39)(H,37,38,40).

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

4-fluoro-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 589.72 g/mol, XLogP of 8.83, 8 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-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18899832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).