[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate

C25H23N3O5S3 — CID 23993402

About [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (PubChem CID 23993402) has the molecular formula C25H23N3O5S3 and a molecular weight of 541.68 g/mol. Its IUPAC name is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.

Molecular Properties

• Compound Name: [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
• PubChem CID: 23993402
• Molecular Formula: C25H23N3O5S3
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.08
• IUPAC Name: [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
• SMILES: Cc1ccc2nc(NC(=O)COC(=O)CC3c4ccccc4CCN3S(=O)(=O)c3cccs3)sc2c1
• InChI: InChI=1S/C25H23N3O5S3/c1-16-8-9-19-21(13-16)35-25(26-19)27-22(29)15-33-23(30)14-20-18-6-3-2-5-17(18)10-11-28(20)36(31,32)24-7-4-12-34-24/h2-9,12-13,20H,10-11,14-15H2,1H3,(H,26,27,29)
• InChIKey: DQHLUXYMKAUBNL-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?

The IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (CID 23993402) is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.

What is the SMILES notation for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?

The canonical SMILES for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate is Cc1ccc2nc(NC(=O)COC(=O)CC3c4ccccc4CCN3S(=O)(=O)c3cccs3)sc2c1.

What is the InChIKey of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?

The InChIKey is DQHLUXYMKAUBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S3/c1-16-8-9-19-21(13-16)35-25(26-19)27-22(29)15-33-23(30)14-20-18-6-3-2-5-17(18)10-11-28(20)36(31,32)24-7-4-12-34-24/h2-9,12-13,20H,10-11,14-15H2,1H3,(H,26,27,29).

What are the key properties of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate has a molecular weight of 541.68 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate is sourced from PubChem (CID 23993402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).