2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole

C21H23N2O2S+ — CID 9467266

IUPAC2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole
SMILESc1ccc2sc(C[NH+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)nc2c1
InChIInChI=1S/C21H22N2O2S/c1-2-7-20-16(5-1)22-21(26-20)14-23-10-3-6-17(23)15-8-9-18-19(13-15)25-12-4-11-24-18/h1-2,5,7-9,13,17H,3-4,6,10-12,14H2/p+1/t17-/m1/s1
InChIKeyWAEYRHCZASHIII-QGZVFWFLSA-O
MW367.49 g/mol
LogP3.38
Rot. Bonds3

About 2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole

2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole (PubChem CID 9467266) has the molecular formula C21H23N2O2S+ and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole
PubChem CID9467266
Molecular FormulaC21H23N2O2S+
Molecular Weight367.49 g/mol
Exact Mass367.15
IUPAC Name2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole
SMILESc1ccc2sc(C[NH+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)nc2c1
InChIInChI=1S/C21H22N2O2S/c1-2-7-20-16(5-1)22-21(26-20)14-23-10-3-6-17(23)15-8-9-18-19(13-15)25-12-4-11-24-18/h1-2,5,7-9,13,17H,3-4,6,10-12,14H2/p+1/t17-/m1/s1
InChIKeyWAEYRHCZASHIII-QGZVFWFLSA-O
XLogP3.38
TPSA35.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole
CID 8832764
2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
CID 9363005
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-naphthalen-1-ylacetamide
CID 9444756
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine
CID 28832815
N-(2-cyanophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434602
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9434940
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8795952
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 9435050
2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135830074
4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9440101
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9444706
N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 112765317

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole (CID 9467266) is 2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole is c1ccc2sc(C[NH+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)nc2c1.
What is the InChIKey of 2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is WAEYRHCZASHIII-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H22N2O2S/c1-2-7-20-16(5-1)22-21(26-20)14-23-10-3-6-17(23)15-8-9-18-19(13-15)25-12-4-11-24-18/h1-2,5,7-9,13,17H,3-4,6,10-12,14H2/p+1/t17-/m1/s1.
What are the key properties of 2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole?
2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 367.49 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 9467266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).