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

C35H27N3O2S2 — CID 18900480

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

3-methyl-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 18900480) has the molecular formula C35H27N3O2S2 and a molecular weight of 585.75 g/mol. Its IUPAC name is 3-methyl-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• PubChem CID: 18900480
• Molecular Formula: C35H27N3O2S2
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.15
• IUPAC Name: 3-methyl-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• SMILES: Cc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)c3ccccc3)c2)c1
• InChI: InChI=1S/C35H27N3O2S2/c1-23-9-7-14-28(19-23)33(39)36-29-15-8-16-30(21-29)42-32(25-11-3-2-4-12-25)34(40)38-35-37-31(22-41-35)27-18-17-24-10-5-6-13-26(24)20-27/h2-22,32H,1H3,(H,36,39)(H,37,38,40)
• InChIKey: NTDSKCFUIVKURA-UHFFFAOYSA-N
• XLogP: 9.00
• 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	585.75
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-methyl-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 18900480) is 3-methyl-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 3-methyl-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 3-methyl-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is Cc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)c3ccccc3)c2)c1.

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

The InChIKey is NTDSKCFUIVKURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3O2S2/c1-23-9-7-14-28(19-23)33(39)36-29-15-8-16-30(21-29)42-32(25-11-3-2-4-12-25)34(40)38-35-37-31(22-41-35)27-18-17-24-10-5-6-13-26(24)20-27/h2-22,32H,1H3,(H,36,39)(H,37,38,40).

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

3-methyl-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 585.75 g/mol, XLogP of 9.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18900480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).