N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide

C25H23N3O4S2 — CID 18912946

About N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide

N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 18912946) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
• PubChem CID: 18912946
• Molecular Formula: C25H23N3O4S2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.11
• IUPAC Name: N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
• SMILES: CCOc1ccc2nc(NC(=O)CSc3cccc(NC(=O)c4ccc(OC)cc4)c3)sc2c1
• InChI: InChI=1S/C25H23N3O4S2/c1-3-32-19-11-12-21-22(14-19)34-25(27-21)28-23(29)15-33-20-6-4-5-17(13-20)26-24(30)16-7-9-18(31-2)10-8-16/h4-14H,3,15H2,1-2H3,(H,26,30)(H,27,28,29)
• InChIKey: OFLXRRFJZOMTMY-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?

The IUPAC name of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide (CID 18912946) is N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide.

What is the SMILES notation for N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?

The canonical SMILES for N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide is CCOc1ccc2nc(NC(=O)CSc3cccc(NC(=O)c4ccc(OC)cc4)c3)sc2c1.

What is the InChIKey of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?

The InChIKey is OFLXRRFJZOMTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c1-3-32-19-11-12-21-22(14-19)34-25(27-21)28-23(29)15-33-20-6-4-5-17(13-20)26-24(30)16-7-9-18(31-2)10-8-16/h4-14H,3,15H2,1-2H3,(H,26,30)(H,27,28,29).

What are the key properties of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?

N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 493.61 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 18912946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).