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

C27H27N3O5S2 — CID 21168839

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

N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (PubChem CID 21168839) has the molecular formula C27H27N3O5S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
• PubChem CID: 21168839
• Molecular Formula: C27H27N3O5S2
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.14
• IUPAC Name: N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
• SMILES: CCOc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)c4c(OC)cccc4OC)cc3)sc2c1
• InChI: InChI=1S/C27H27N3O5S2/c1-5-35-18-11-14-20-23(15-18)37-27(29-20)30-25(31)16(2)36-19-12-9-17(10-13-19)28-26(32)24-21(33-3)7-6-8-22(24)34-4/h6-16H,5H2,1-4H3,(H,28,32)(H,29,30,31)
• InChIKey: MEEWSCUPMOFRQF-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (CID 21168839) is N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.

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

The canonical SMILES for N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is CCOc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)c4c(OC)cccc4OC)cc3)sc2c1.

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

The InChIKey is MEEWSCUPMOFRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S2/c1-5-35-18-11-14-20-23(15-18)37-27(29-20)30-25(31)16(2)36-19-12-9-17(10-13-19)28-26(32)24-21(33-3)7-6-8-22(24)34-4/h6-16H,5H2,1-4H3,(H,28,32)(H,29,30,31).

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

N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 537.66 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 21168839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).