2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid

C26H19N3O4S — CID 175305417

IUPAC2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid
SMILESO=C(O)c1cc2nc(N3CCc4ccccc4C3=O)sc2cc1N1CCc2ccccc2C1=O
InChIInChI=1S/C26H19N3O4S/c30-23-17-7-3-1-5-15(17)9-11-28(23)21-14-22-20(13-19(21)25(32)33)27-26(34-22)29-12-10-16-6-2-4-8-18(16)24(29)31/h1-8,13-14H,9-12H2,(H,32,33)
InChIKeyXDJQPTWNWQLAIU-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.40
Rot. Bonds3

About 2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid

2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid (PubChem CID 175305417) has the molecular formula C26H19N3O4S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid
PubChem CID175305417
Molecular FormulaC26H19N3O4S
Molecular Weight469.52 g/mol
Exact Mass469.11
IUPAC Name2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid
SMILESO=C(O)c1cc2nc(N3CCc4ccccc4C3=O)sc2cc1N1CCc2ccccc2C1=O
InChIInChI=1S/C26H19N3O4S/c30-23-17-7-3-1-5-15(17)9-11-28(23)21-14-22-20(13-19(21)25(32)33)27-26(34-22)29-12-10-16-6-2-4-8-18(16)24(29)31/h1-8,13-14H,9-12H2,(H,32,33)
InChIKeyXDJQPTWNWQLAIU-UHFFFAOYSA-N
XLogP4.40
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid (CID 175305417) is 2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid is O=C(O)c1cc2nc(N3CCc4ccccc4C3=O)sc2cc1N1CCc2ccccc2C1=O.
What is the InChIKey of 2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is XDJQPTWNWQLAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4S/c30-23-17-7-3-1-5-15(17)9-11-28(23)21-14-22-20(13-19(21)25(32)33)27-26(34-22)29-12-10-16-6-2-4-8-18(16)24(29)31/h1-8,13-14H,9-12H2,(H,32,33).
What are the key properties of 2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid?
2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 469.52 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 175305417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).