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

C31H24FN3O3S2 — CID 18899845

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

4-fluoro-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 18899845) has the molecular formula C31H24FN3O3S2 and a molecular weight of 569.68 g/mol. Its IUPAC name is 4-fluoro-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• PubChem CID: 18899845
• Molecular Formula: C31H24FN3O3S2
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.12
• IUPAC Name: 4-fluoro-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• SMILES: COc1cccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)c4ccc(F)cc4)c3)c3ccccc3)n2)c1
• InChI: InChI=1S/C31H24FN3O3S2/c1-38-25-11-5-9-22(17-25)27-19-39-31(34-27)35-30(37)28(20-7-3-2-4-8-20)40-26-12-6-10-24(18-26)33-29(36)21-13-15-23(32)16-14-21/h2-19,28H,1H3,(H,33,36)(H,34,35,37)
• InChIKey: MYYAWAXWMGEXQT-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 18899845) is 4-fluoro-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

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

The canonical SMILES for 4-fluoro-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is COc1cccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)c4ccc(F)cc4)c3)c3ccccc3)n2)c1.

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

The InChIKey is MYYAWAXWMGEXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O3S2/c1-38-25-11-5-9-22(17-25)27-19-39-31(34-27)35-30(37)28(20-7-3-2-4-8-20)40-26-12-6-10-24(18-26)33-29(36)21-13-15-23(32)16-14-21/h2-19,28H,1H3,(H,33,36)(H,34,35,37).

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

4-fluoro-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 569.68 g/mol, XLogP of 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18899845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).