N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide

C27H25N3O4S2 — CID 30559652

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide (PubChem CID 30559652) has the molecular formula C27H25N3O4S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
• PubChem CID: 30559652
• Molecular Formula: C27H25N3O4S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.13
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
• SMILES: CCOc1ccc2nc(NC(=O)Cn3cc(S(=O)(=O)Cc4ccc(C)cc4)c4ccccc43)sc2c1
• InChI: InChI=1S/C27H25N3O4S2/c1-3-34-20-12-13-22-24(14-20)35-27(28-22)29-26(31)16-30-15-25(21-6-4-5-7-23(21)30)36(32,33)17-19-10-8-18(2)9-11-19/h4-15H,3,16-17H2,1-2H3,(H,28,29,31)
• InChIKey: WLBGQUAZDPUAAM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide?

The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide (CID 30559652) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide.

What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide?

The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide is CCOc1ccc2nc(NC(=O)Cn3cc(S(=O)(=O)Cc4ccc(C)cc4)c4ccccc43)sc2c1.

What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide?

The InChIKey is WLBGQUAZDPUAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S2/c1-3-34-20-12-13-22-24(14-20)35-27(28-22)29-26(31)16-30-15-25(21-6-4-5-7-23(21)30)36(32,33)17-19-10-8-18(2)9-11-19/h4-15H,3,16-17H2,1-2H3,(H,28,29,31).

What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide?

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide has a molecular weight of 519.65 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide is sourced from PubChem (CID 30559652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).