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

C31H27N3O4S2 — CID 18912982

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

N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 18912982) has the molecular formula C31H27N3O4S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
• PubChem CID: 18912982
• Molecular Formula: C31H27N3O4S2
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.14
• IUPAC Name: N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
• SMILES: CCOc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)c4ccc(OC)cc4)c3)c3ccccc3)sc2c1
• InChI: InChI=1S/C31H27N3O4S2/c1-3-38-24-16-17-26-27(19-24)40-31(33-26)34-30(36)28(20-8-5-4-6-9-20)39-25-11-7-10-22(18-25)32-29(35)21-12-14-23(37-2)15-13-21/h4-19,28H,3H2,1-2H3,(H,32,35)(H,33,34,36)
• InChIKey: UCZKPPWZOKHZAJ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	7.43
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-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?

The IUPAC name of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide (CID 18912982) is N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide.

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

The canonical SMILES for N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide is CCOc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)c4ccc(OC)cc4)c3)c3ccccc3)sc2c1.

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

The InChIKey is UCZKPPWZOKHZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4S2/c1-3-38-24-16-17-26-27(19-24)40-31(33-26)34-30(36)28(20-8-5-4-6-9-20)39-25-11-7-10-22(18-25)32-29(35)21-12-14-23(37-2)15-13-21/h4-19,28H,3H2,1-2H3,(H,32,35)(H,33,34,36).

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

N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 569.71 g/mol, XLogP of 7.43, 10 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-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 18912982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).