8a-benzyl-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one

C21H20ClN3O3S2 — CID 91576117

IUPAC8a-benzyl-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESO=C1CCC2(Cc3ccccc3)CN(S(=O)(=O)c3c(Cl)nc4sccn34)CC=C2C1
InChIInChI=1S/C21H20ClN3O3S2/c22-18-19(25-10-11-29-20(25)23-18)30(27,28)24-9-7-16-12-17(26)6-8-21(16,14-24)13-15-4-2-1-3-5-15/h1-5,7,10-11H,6,8-9,12-14H2
InChIKeyDKDZGOVSXQHHIO-UHFFFAOYSA-N
MW462.00 g/mol
LogP3.96
Rot. Bonds4

About 8a-benzyl-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one

8a-benzyl-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one (PubChem CID 91576117) has the molecular formula C21H20ClN3O3S2 and a molecular weight of 462.00 g/mol. Its IUPAC name is 8a-benzyl-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name8a-benzyl-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
PubChem CID91576117
Molecular FormulaC21H20ClN3O3S2
Molecular Weight462.00 g/mol
Exact Mass461.06
IUPAC Name8a-benzyl-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESO=C1CCC2(Cc3ccccc3)CN(S(=O)(=O)c3c(Cl)nc4sccn34)CC=C2C1
InChIInChI=1S/C21H20ClN3O3S2/c22-18-19(25-10-11-29-20(25)23-18)30(27,28)24-9-7-16-12-17(26)6-8-21(16,14-24)13-15-4-2-1-3-5-15/h1-5,7,10-11H,6,8-9,12-14H2
InChIKeyDKDZGOVSXQHHIO-UHFFFAOYSA-N
XLogP3.96
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-5-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]sulfonylimidazo[2,1-b][1,3]thiazole
CID 69963752
8a-benzyl-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
CID 59214053
1-[2-(6-Chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
CID 3596740
1-[4-[2-(6-Chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethanone
CID 3848045
N-benzyl-6-chloro-N-methylimidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 60814468

Frequently Asked Questions

What is the IUPAC name of 8a-benzyl-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The IUPAC name of 8a-benzyl-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one (CID 91576117) is 8a-benzyl-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 8a-benzyl-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The canonical SMILES for 8a-benzyl-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one is O=C1CCC2(Cc3ccccc3)CN(S(=O)(=O)c3c(Cl)nc4sccn34)CC=C2C1.
What is the InChIKey of 8a-benzyl-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The InChIKey is DKDZGOVSXQHHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S2/c22-18-19(25-10-11-29-20(25)23-18)30(27,28)24-9-7-16-12-17(26)6-8-21(16,14-24)13-15-4-2-1-3-5-15/h1-5,7,10-11H,6,8-9,12-14H2.
What are the key properties of 8a-benzyl-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
8a-benzyl-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one has a molecular weight of 462.00 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-benzyl-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 91576117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).