2-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H16N2O3S — CID 2941359

IUPAC2-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc2sc(N3C(=O)C4CC=C(C)CC4C3=O)nc2c1
InChIInChI=1S/C17H16N2O3S/c1-9-3-5-11-12(7-9)16(21)19(15(11)20)17-18-13-8-10(22-2)4-6-14(13)23-17/h3-4,6,8,11-12H,5,7H2,1-2H3
InChIKeyJFWBHETVYAXZHJ-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.15
Rot. Bonds2

About 2-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2941359) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2941359
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc2sc(N3C(=O)C4CC=C(C)CC4C3=O)nc2c1
InChIInChI=1S/C17H16N2O3S/c1-9-3-5-11-12(7-9)16(21)19(15(11)20)17-18-13-8-10(22-2)4-6-14(13)23-17/h3-4,6,8,11-12H,5,7H2,1-2H3
InChIKeyJFWBHETVYAXZHJ-UHFFFAOYSA-N
XLogP3.15
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 655817
N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 653438
1-(6-Methoxy-benzothiazol-2-yl)-3-(4-methyl-benzyl)-pyrrolidine-2,5-dione
CID 2929714
3-(3,5-Dimethylbenzyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2,5-pyrrolidinedione
CID 2951815
1-(5-Methoxy-1,3-benzothiazol-2-yl)-3-(3-methylbenzyl)-2,5-pyrrolidinedione
CID 2975740
3-Benzothiazol-2-yl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 3156101
N-([1,3]dioxolo[4',5':4,5]benzo[1,2-d]thiazol-6-yl)-N-(2-(diethylamino)ethyl)cyclohexanecarboxamide hydrochloride
CID 16808590
N-[2-(dimethylamino)ethyl]-N-{4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7,11-tetraen-11-yl}cyclohexanecarboxamide hydrochloride
CID 18563822
4-Benzoyl-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-YL)benzamide hydrochloride
CID 24892047
N-[3-(Dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-YL)-4-(pyrrolidine-1-sulfonyl)benzamide hydrochloride
CID 24892585
4-(2,2-Dimethylpropanoyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 91808224
N-(5-Methoxy-benzothiazol-2-yl)-propionamide
CID 646635

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2941359) is 2-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc2sc(N3C(=O)C4CC=C(C)CC4C3=O)nc2c1.
What is the InChIKey of 2-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JFWBHETVYAXZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-9-3-5-11-12(7-9)16(21)19(15(11)20)17-18-13-8-10(22-2)4-6-14(13)23-17/h3-4,6,8,11-12H,5,7H2,1-2H3.
What are the key properties of 2-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 328.39 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2941359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).