[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone

C21H21BrN2O3S — CID 55329187

IUPAC[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
SMILESCCOc1c(Br)cc(C(=O)N2CCCC2c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C21H21BrN2O3S/c1-3-27-19-14(22)11-13(12-17(19)26-2)21(25)24-10-6-8-16(24)20-23-15-7-4-5-9-18(15)28-20/h4-5,7,9,11-12,16H,3,6,8,10H2,1-2H3
InChIKeyLYAOFFPJAKNCLS-UHFFFAOYSA-N
MW461.38 g/mol
LogP5.44
Rot. Bonds5

About [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone (PubChem CID 55329187) has the molecular formula C21H21BrN2O3S and a molecular weight of 461.38 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
PubChem CID55329187
Molecular FormulaC21H21BrN2O3S
Molecular Weight461.38 g/mol
Exact Mass460.05
IUPAC Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
SMILESCCOc1c(Br)cc(C(=O)N2CCCC2c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C21H21BrN2O3S/c1-3-27-19-14(22)11-13(12-17(19)26-2)21(25)24-10-6-8-16(24)20-23-15-7-4-5-9-18(15)28-20/h4-5,7,9,11-12,16H,3,6,8,10H2,1-2H3
InChIKeyLYAOFFPJAKNCLS-UHFFFAOYSA-N
XLogP5.44
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.38
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 42883710
4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile
CID 55666992
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone
CID 55329208
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701827
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(6-ethoxy-1H-indol-2-yl)methanone
CID 55822510
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 38610096
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 42990017
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 41367949
N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 38283893

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone (CID 55329187) is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone is CCOc1c(Br)cc(C(=O)N2CCCC2c2nc3ccccc3s2)cc1OC.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone?
The InChIKey is LYAOFFPJAKNCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3S/c1-3-27-19-14(22)11-13(12-17(19)26-2)21(25)24-10-6-8-16(24)20-23-15-7-4-5-9-18(15)28-20/h4-5,7,9,11-12,16H,3,6,8,10H2,1-2H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone?
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone has a molecular weight of 461.38 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone is sourced from PubChem (CID 55329187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).