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

C35H27N3O3S2 — CID 18899688

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

4-methoxy-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 18899688) has the molecular formula C35H27N3O3S2 and a molecular weight of 601.75 g/mol. Its IUPAC name is 4-methoxy-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• PubChem CID: 18899688
• Molecular Formula: C35H27N3O3S2
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.15
• IUPAC Name: 4-methoxy-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)c3ccccc3)c2)cc1
• InChI: InChI=1S/C35H27N3O3S2/c1-41-29-18-16-25(17-19-29)33(39)36-28-12-7-13-30(21-28)43-32(24-9-3-2-4-10-24)34(40)38-35-37-31(22-42-35)27-15-14-23-8-5-6-11-26(23)20-27/h2-22,32H,1H3,(H,36,39)(H,37,38,40)
• InChIKey: MXLTZNVJXJLAEN-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-methoxy-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 18899688) is 4-methoxy-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-methoxy-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 4-methoxy-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is COc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)c3ccccc3)c2)cc1.

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

The InChIKey is MXLTZNVJXJLAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3O3S2/c1-41-29-18-16-25(17-19-29)33(39)36-28-12-7-13-30(21-28)43-32(24-9-3-2-4-10-24)34(40)38-35-37-31(22-42-35)27-15-14-23-8-5-6-11-26(23)20-27/h2-22,32H,1H3,(H,36,39)(H,37,38,40).

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

4-methoxy-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 601.75 g/mol, XLogP of 8.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18899688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).