N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide

C25H23N3O3S2 — CID 1303679

About N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide

N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide (PubChem CID 1303679) has the molecular formula C25H23N3O3S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide
• PubChem CID: 1303679
• Molecular Formula: C25H23N3O3S2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.12
• IUPAC Name: N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide
• SMILES: Cc1ccc(C)c(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4)cc3s2)c1
• InChI: InChI=1S/C25H23N3O3S2/c1-16-8-9-17(2)21(12-16)27-24(30)15-32-25-28-20-11-10-18(13-22(20)33-25)26-23(29)14-31-19-6-4-3-5-7-19/h3-13H,14-15H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: BBIPVLSSDDXPGP-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide?

The IUPAC name of N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide (CID 1303679) is N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide.

What is the SMILES notation for N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide?

The canonical SMILES for N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide is Cc1ccc(C)c(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4)cc3s2)c1.

What is the InChIKey of N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide?

The InChIKey is BBIPVLSSDDXPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S2/c1-16-8-9-17(2)21(12-16)27-24(30)15-32-25-28-20-11-10-18(13-22(20)33-25)26-23(29)14-31-19-6-4-3-5-7-19/h3-13H,14-15H2,1-2H3,(H,26,29)(H,27,30).

What are the key properties of N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide?

N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide has a molecular weight of 477.61 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide is sourced from PubChem (CID 1303679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).