6-[2-(1,3-benzodioxol-5-yl)-1-propylpyridin-1-ium-3-yl]-1,3-benzothiazole

C22H19N2O2S+ — CID 123938514

IUPAC6-[2-(1,3-benzodioxol-5-yl)-1-propylpyridin-1-ium-3-yl]-1,3-benzothiazole
SMILESCCC[n+]1cccc(-c2ccc3ncsc3c2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N2O2S/c1-2-9-24-10-3-4-17(15-5-7-18-21(12-15)27-13-23-18)22(24)16-6-8-19-20(11-16)26-14-25-19/h3-8,10-13H,2,9,14H2,1H3/q+1
InChIKeyJTFBKDKAIWRGBN-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.06
Rot. Bonds4

About 6-[2-(1,3-benzodioxol-5-yl)-1-propylpyridin-1-ium-3-yl]-1,3-benzothiazole

6-[2-(1,3-benzodioxol-5-yl)-1-propylpyridin-1-ium-3-yl]-1,3-benzothiazole (PubChem CID 123938514) has the molecular formula C22H19N2O2S+ and a molecular weight of 375.47 g/mol. Its IUPAC name is 6-[2-(1,3-benzodioxol-5-yl)-1-propylpyridin-1-ium-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[2-(1,3-benzodioxol-5-yl)-1-propylpyridin-1-ium-3-yl]-1,3-benzothiazole
PubChem CID123938514
Molecular FormulaC22H19N2O2S+
Molecular Weight375.47 g/mol
Exact Mass375.12
IUPAC Name6-[2-(1,3-benzodioxol-5-yl)-1-propylpyridin-1-ium-3-yl]-1,3-benzothiazole
SMILESCCC[n+]1cccc(-c2ccc3ncsc3c2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N2O2S/c1-2-9-24-10-3-4-17(15-5-7-18-21(12-15)27-13-23-18)22(24)16-6-8-19-20(11-16)26-14-25-19/h3-8,10-13H,2,9,14H2,1H3/q+1
InChIKeyJTFBKDKAIWRGBN-UHFFFAOYSA-N
XLogP5.06
TPSA35.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-(4-Piperonyl)piperazinyl)benzothiazole
CID 127902
2-(1,3-Benzodioxol-5-yl)-1,3-benzothiazole
CID 781196
2-[(3,4-Dimethoxyphenyl)-[4-(2-piperidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole
CID 142522216
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 662891
4-(1,3-Benzodioxol-5-yl)-2-pyridin-3-yl-1,3-thiazole
CID 1536758
5-(1,3-Benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole
CID 44142424
16-[2-[4-(1,3-Benzothiazol-2-yl)phenoxy]ethoxy]-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 70685656
16-[3-[4-(1,3-Benzothiazol-2-yl)phenoxy]propoxy]-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 70696163
6-Methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
CID 155543499
2-[2-(3,4-Dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
CID 155548392
2-[(3,4-Dimethoxyphenyl)-[4-(2-pyrrolidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole
CID 142522210
N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]propan-1-amine
CID 142522212

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-benzodioxol-5-yl)-1-propylpyridin-1-ium-3-yl]-1,3-benzothiazole?
The IUPAC name of 6-[2-(1,3-benzodioxol-5-yl)-1-propylpyridin-1-ium-3-yl]-1,3-benzothiazole (CID 123938514) is 6-[2-(1,3-benzodioxol-5-yl)-1-propylpyridin-1-ium-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-[2-(1,3-benzodioxol-5-yl)-1-propylpyridin-1-ium-3-yl]-1,3-benzothiazole?
The canonical SMILES for 6-[2-(1,3-benzodioxol-5-yl)-1-propylpyridin-1-ium-3-yl]-1,3-benzothiazole is CCC[n+]1cccc(-c2ccc3ncsc3c2)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 6-[2-(1,3-benzodioxol-5-yl)-1-propylpyridin-1-ium-3-yl]-1,3-benzothiazole?
The InChIKey is JTFBKDKAIWRGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O2S/c1-2-9-24-10-3-4-17(15-5-7-18-21(12-15)27-13-23-18)22(24)16-6-8-19-20(11-16)26-14-25-19/h3-8,10-13H,2,9,14H2,1H3/q+1.
What are the key properties of 6-[2-(1,3-benzodioxol-5-yl)-1-propylpyridin-1-ium-3-yl]-1,3-benzothiazole?
6-[2-(1,3-benzodioxol-5-yl)-1-propylpyridin-1-ium-3-yl]-1,3-benzothiazole has a molecular weight of 375.47 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-benzodioxol-5-yl)-1-propylpyridin-1-ium-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 123938514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).