1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide

C17H19NO4S — CID 166290972

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide
SMILESCOc1ccc(CCN2c3ccccc3CS2(=O)=O)cc1OC
InChIInChI=1S/C17H19NO4S/c1-21-16-8-7-13(11-17(16)22-2)9-10-18-15-6-4-3-5-14(15)12-23(18,19)20/h3-8,11H,9-10,12H2,1-2H3
InChIKeyXJMLZTMYXOUFGZ-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.60
Rot. Bonds5

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide

1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide (PubChem CID 166290972) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide
PubChem CID166290972
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide
SMILESCOc1ccc(CCN2c3ccccc3CS2(=O)=O)cc1OC
InChIInChI=1S/C17H19NO4S/c1-21-16-8-7-13(11-17(16)22-2)9-10-18-15-6-4-3-5-14(15)12-23(18,19)20/h3-8,11H,9-10,12H2,1-2H3
InChIKeyXJMLZTMYXOUFGZ-UHFFFAOYSA-N
XLogP2.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 10859894
2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 94778704
5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
CID 25149010
[1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate
CID 54171177
bicyclo[4.2.0]octa-1,3,5-triene;1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 174695660
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazolidin-2-one
CID 117026469
2-[2-(4-methoxy-3-methylphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide
CID 82134337
2-(2,3-dihydroindol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
CID 108506307
4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione
CID 5110518
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazol-2-one
CID 19603658

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide (CID 166290972) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide is COc1ccc(CCN2c3ccccc3CS2(=O)=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide?
The InChIKey is XJMLZTMYXOUFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-21-16-8-7-13(11-17(16)22-2)9-10-18-15-6-4-3-5-14(15)12-23(18,19)20/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide has a molecular weight of 333.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide is sourced from PubChem (CID 166290972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).