N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide

C27H28N2O7S2 — CID 162661944

About N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide

N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 162661944) has the molecular formula C27H28N2O7S2 and a molecular weight of 556.66 g/mol. Its IUPAC name is N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
• PubChem CID: 162661944
• Molecular Formula: C27H28N2O7S2
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.13
• IUPAC Name: N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
• SMILES: COc1ccc2nc(SCC(=O)N(Cc3ccc(OC)c(O)c3)c3cc(OC)c(OC)c(OC)c3)sc2c1
• InChI: InChI=1S/C27H28N2O7S2/c1-32-18-7-8-19-24(13-18)38-27(28-19)37-15-25(31)29(14-16-6-9-21(33-2)20(30)10-16)17-11-22(34-3)26(36-5)23(12-17)35-4/h6-13,30H,14-15H2,1-5H3
• InChIKey: KTDPYWIAZOYPFZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 99.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?

The IUPAC name of N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 162661944) is N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide.

What is the SMILES notation for N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?

The canonical SMILES for N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1ccc2nc(SCC(=O)N(Cc3ccc(OC)c(O)c3)c3cc(OC)c(OC)c(OC)c3)sc2c1.

What is the InChIKey of N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?

The InChIKey is KTDPYWIAZOYPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7S2/c1-32-18-7-8-19-24(13-18)38-27(28-19)37-15-25(31)29(14-16-6-9-21(33-2)20(30)10-16)17-11-22(34-3)26(36-5)23(12-17)35-4/h6-13,30H,14-15H2,1-5H3.

What are the key properties of N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?

N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 556.66 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 162661944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).