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

C30H37N3O3S — CID 4646190

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

2-[2-anilino-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide (PubChem CID 4646190) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is 2-[2-anilino-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-anilino-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide
• PubChem CID: 4646190
• Molecular Formula: C30H37N3O3S
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.26
• IUPAC Name: 2-[2-anilino-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide
• SMILES: CC(NC(=O)CC1c2nc(Nc3ccccc3)sc2CC2C(C)(CO)C(O)CCC12C)c1ccccc1
• InChI: InChI=1S/C30H37N3O3S/c1-19(20-10-6-4-7-11-20)31-26(36)16-22-27-23(37-28(33-27)32-21-12-8-5-9-13-21)17-24-29(22,2)15-14-25(35)30(24,3)18-34/h4-13,19,22,24-25,34-35H,14-18H2,1-3H3,(H,31,36)(H,32,33)
• InChIKey: PQDZUZYLEZCMDY-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 94.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-anilino-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide (CID 4646190) is 2-[2-anilino-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide.

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

The canonical SMILES for 2-[2-anilino-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide is CC(NC(=O)CC1c2nc(Nc3ccccc3)sc2CC2C(C)(CO)C(O)CCC12C)c1ccccc1.

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

The InChIKey is PQDZUZYLEZCMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-19(20-10-6-4-7-11-20)31-26(36)16-22-27-23(37-28(33-27)32-21-12-8-5-9-13-21)17-24-29(22,2)15-14-25(35)30(24,3)18-34/h4-13,19,22,24-25,34-35H,14-18H2,1-3H3,(H,31,36)(H,32,33).

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

2-[2-anilino-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide has a molecular weight of 519.71 g/mol, XLogP of 5.57, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-anilino-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 4646190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).