N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide

C30H25N3O3S2 — CID 21168949

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide (PubChem CID 21168949) has the molecular formula C30H25N3O3S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
• PubChem CID: 21168949
• Molecular Formula: C30H25N3O3S2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.13
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
• SMILES: COc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)Cc4ccccc4)cc3)c3ccccc3)sc2c1
• InChI: InChI=1S/C30H25N3O3S2/c1-36-23-14-17-25-26(19-23)38-30(32-25)33-29(35)28(21-10-6-3-7-11-21)37-24-15-12-22(13-16-24)31-27(34)18-20-8-4-2-5-9-20/h2-17,19,28H,18H2,1H3,(H,31,34)(H,32,33,35)
• InChIKey: GVQFEZYZJFABFX-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide (CID 21168949) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide.

What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide?

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide is COc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)Cc4ccccc4)cc3)c3ccccc3)sc2c1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide?

The InChIKey is GVQFEZYZJFABFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3S2/c1-36-23-14-17-25-26(19-23)38-30(32-25)33-29(35)28(21-10-6-3-7-11-21)37-24-15-12-22(13-16-24)31-27(34)18-20-8-4-2-5-9-20/h2-17,19,28H,18H2,1H3,(H,31,34)(H,32,33,35).

What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide?

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide has a molecular weight of 539.68 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide is sourced from PubChem (CID 21168949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).