2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide

C30H37N3O6S — CID 3609698

About 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide

2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide (PubChem CID 3609698) has the molecular formula C30H37N3O6S and a molecular weight of 567.71 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide
• PubChem CID: 3609698
• Molecular Formula: C30H37N3O6S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.24
• IUPAC Name: 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide
• SMILES: COc1ccc(OC)c(Nc2nc3c(s2)CC2C(C)(CO)C(O)CCC2(C)C3CC(=O)Nc2cccc(O)c2)c1
• InChI: InChI=1S/C30H37N3O6S/c1-29-11-10-25(36)30(2,16-34)24(29)15-23-27(20(29)14-26(37)31-17-6-5-7-18(35)12-17)33-28(40-23)32-21-13-19(38-3)8-9-22(21)39-4/h5-9,12-13,20,24-25,34-36H,10-11,14-16H2,1-4H3,(H,31,37)(H,32,33)
• InChIKey: GDXUBRKSNIMZLN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 133.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide?

The IUPAC name of 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide (CID 3609698) is 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide.

What is the SMILES notation for 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide?

The canonical SMILES for 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide is COc1ccc(OC)c(Nc2nc3c(s2)CC2C(C)(CO)C(O)CCC2(C)C3CC(=O)Nc2cccc(O)c2)c1.

What is the InChIKey of 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide?

The InChIKey is GDXUBRKSNIMZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6S/c1-29-11-10-25(36)30(2,16-34)24(29)15-23-27(20(29)14-26(37)31-17-6-5-7-18(35)12-17)33-28(40-23)32-21-13-19(38-3)8-9-22(21)39-4/h5-9,12-13,20,24-25,34-36H,10-11,14-16H2,1-4H3,(H,31,37)(H,32,33).

What are the key properties of 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide?

2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide has a molecular weight of 567.71 g/mol, XLogP of 5.05, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide is sourced from PubChem (CID 3609698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).