2-methyl-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C30H25N3O2S2 — CID 19298875

About 2-methyl-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

2-methyl-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 19298875) has the molecular formula C30H25N3O2S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-methyl-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• PubChem CID: 19298875
• Molecular Formula: C30H25N3O2S2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.14
• IUPAC Name: 2-methyl-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• SMILES: Cc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)c4ccccc4C)c3)c3ccccc3)sc2c1
• InChI: InChI=1S/C30H25N3O2S2/c1-19-15-16-25-26(17-19)37-30(32-25)33-29(35)27(21-10-4-3-5-11-21)36-23-13-8-12-22(18-23)31-28(34)24-14-7-6-9-20(24)2/h3-18,27H,1-2H3,(H,31,34)(H,32,33,35)
• InChIKey: GDWDSNFIECMCMM-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The IUPAC name of 2-methyl-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 19298875) is 2-methyl-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 2-methyl-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 2-methyl-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is Cc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)c4ccccc4C)c3)c3ccccc3)sc2c1.

What is the InChIKey of 2-methyl-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The InChIKey is GDWDSNFIECMCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2S2/c1-19-15-16-25-26(17-19)37-30(32-25)33-29(35)27(21-10-4-3-5-11-21)36-23-13-8-12-22(18-23)31-28(34)24-14-7-6-9-20(24)2/h3-18,27H,1-2H3,(H,31,34)(H,32,33,35).

What are the key properties of 2-methyl-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

2-methyl-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 523.68 g/mol, XLogP of 7.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 19298875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).