N-(6-methyl-1,3-benzothiazol-2-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide

C26H23N3OS2 — CID 4609215

About N-(6-methyl-1,3-benzothiazol-2-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide

N-(6-methyl-1,3-benzothiazol-2-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide (PubChem CID 4609215) has the molecular formula C26H23N3OS2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
• PubChem CID: 4609215
• Molecular Formula: C26H23N3OS2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.13
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
• SMILES: Cc1ccc2nc(NC(=O)CSc3cn(Cc4ccccc4C)c4ccccc34)sc2c1
• InChI: InChI=1S/C26H23N3OS2/c1-17-11-12-21-23(13-17)32-26(27-21)28-25(30)16-31-24-15-29(22-10-6-5-9-20(22)24)14-19-8-4-3-7-18(19)2/h3-13,15H,14,16H2,1-2H3,(H,27,28,30)
• InChIKey: FOCVOAKJPLNAOP-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide?

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide (CID 4609215) is N-(6-methyl-1,3-benzothiazol-2-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide.

What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide?

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide is Cc1ccc2nc(NC(=O)CSc3cn(Cc4ccccc4C)c4ccccc34)sc2c1.

What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide?

The InChIKey is FOCVOAKJPLNAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3OS2/c1-17-11-12-21-23(13-17)32-26(27-21)28-25(30)16-31-24-15-29(22-10-6-5-9-20(22)24)14-19-8-4-3-7-18(19)2/h3-13,15H,14,16H2,1-2H3,(H,27,28,30).

What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide?

N-(6-methyl-1,3-benzothiazol-2-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide has a molecular weight of 457.62 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide is sourced from PubChem (CID 4609215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).