1,3-benzothiazol-2-ylmethyl 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C27H25N3O5S2 — CID 23994066

About 1,3-benzothiazol-2-ylmethyl 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

1,3-benzothiazol-2-ylmethyl 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 23994066) has the molecular formula C27H25N3O5S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: 1,3-benzothiazol-2-ylmethyl 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 23994066
• Molecular Formula: C27H25N3O5S2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.12
• IUPAC Name: 1,3-benzothiazol-2-ylmethyl 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCc2nc3ccccc3s2)cc1
• InChI: InChI=1S/C27H25N3O5S2/c1-18(31)28-20-10-12-21(13-11-20)37(33,34)30-15-14-19-6-2-3-7-22(19)24(30)16-27(32)35-17-26-29-23-8-4-5-9-25(23)36-26/h2-13,24H,14-17H2,1H3,(H,28,31)
• InChIKey: YUUHTDOYNPZLOH-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 23994066) is 1,3-benzothiazol-2-ylmethyl 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCc2nc3ccccc3s2)cc1.

What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The InChIKey is YUUHTDOYNPZLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S2/c1-18(31)28-20-10-12-21(13-11-20)37(33,34)30-15-14-19-6-2-3-7-22(19)24(30)16-27(32)35-17-26-29-23-8-4-5-9-25(23)36-26/h2-13,24H,14-17H2,1H3,(H,28,31).

What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

1,3-benzothiazol-2-ylmethyl 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 535.65 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-2-ylmethyl 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 23994066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).