3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one

C23H20N2O3S2 — CID 100740124

IUPAC3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2n1Cc1ccccc1
InChIInChI=1S/C23H20N2O3S2/c26-23-25(15-17-6-2-1-3-7-17)21-11-10-20(14-22(21)29-23)30(27,28)24-13-12-18-8-4-5-9-19(18)16-24/h1-11,14H,12-13,15-16H2
InChIKeyKYDDOGBNAZUBGN-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.86
Rot. Bonds4

About 3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one

3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one (PubChem CID 100740124) has the molecular formula C23H20N2O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one
PubChem CID100740124
Molecular FormulaC23H20N2O3S2
Molecular Weight436.56 g/mol
Exact Mass436.09
IUPAC Name3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2n1Cc1ccccc1
InChIInChI=1S/C23H20N2O3S2/c26-23-25(15-17-6-2-1-3-7-17)21-11-10-20(14-22(21)29-23)30(27,28)24-13-12-18-8-4-5-9-19(18)16-24/h1-11,14H,12-13,15-16H2
InChIKeyKYDDOGBNAZUBGN-UHFFFAOYSA-N
XLogP3.86
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one with MolForge

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

Launch Full Analysis

Related Compounds

6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one
CID 100740114
3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one
CID 100739592
3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100741913
3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100742609
3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 100754031
3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743809
3-[(4-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100751144
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
CID 100739614
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100741895
3-benzyl-6-methyl-1,3-benzothiazol-2-one
CID 54248181
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one (CID 100740124) is 3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one is O=c1sc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one?
The InChIKey is KYDDOGBNAZUBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S2/c26-23-25(15-17-6-2-1-3-7-17)21-11-10-20(14-22(21)29-23)30(27,28)24-13-12-18-8-4-5-9-19(18)16-24/h1-11,14H,12-13,15-16H2.
What are the key properties of 3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one?
3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one has a molecular weight of 436.56 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 100740124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).