N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide

C31H27N3O3S2 — CID 19298734

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide (PubChem CID 19298734) has the molecular formula C31H27N3O3S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
• PubChem CID: 19298734
• Molecular Formula: C31H27N3O3S2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.15
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
• SMILES: CCOc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)Cc4ccccc4)c3)c3ccccc3)sc2c1
• InChI: InChI=1S/C31H27N3O3S2/c1-2-37-24-16-17-26-27(20-24)39-31(33-26)34-30(36)29(22-12-7-4-8-13-22)38-25-15-9-14-23(19-25)32-28(35)18-21-10-5-3-6-11-21/h3-17,19-20,29H,2,18H2,1H3,(H,32,35)(H,33,34,36)
• InChIKey: HCWLORNRYAACSC-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide?

The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide (CID 19298734) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide.

What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide?

The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide is CCOc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)Cc4ccccc4)c3)c3ccccc3)sc2c1.

What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide?

The InChIKey is HCWLORNRYAACSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3S2/c1-2-37-24-16-17-26-27(20-24)39-31(33-26)34-30(36)29(22-12-7-4-8-13-22)38-25-15-9-14-23(19-25)32-28(35)18-21-10-5-3-6-11-21/h3-17,19-20,29H,2,18H2,1H3,(H,32,35)(H,33,34,36).

What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide?

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide has a molecular weight of 553.71 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide is sourced from PubChem (CID 19298734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).