4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile

C22H20BrN3O3S — CID 55666992

IUPAC4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C22H20BrN3O3S/c1-2-28-18-11-14(12-24)10-15(23)21(18)29-13-20(27)26-9-5-7-17(26)22-25-16-6-3-4-8-19(16)30-22/h3-4,6,8,10-11,17H,2,5,7,9,13H2,1H3
InChIKeyMELIRAMJRHJRHQ-UHFFFAOYSA-N
MW486.39 g/mol
LogP5.07
Rot. Bonds6

About 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile

4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile (PubChem CID 55666992) has the molecular formula C22H20BrN3O3S and a molecular weight of 486.39 g/mol. Its IUPAC name is 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile
PubChem CID55666992
Molecular FormulaC22H20BrN3O3S
Molecular Weight486.39 g/mol
Exact Mass485.04
IUPAC Name4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C22H20BrN3O3S/c1-2-28-18-11-14(12-24)10-15(23)21(18)29-13-20(27)26-9-5-7-17(26)22-25-16-6-3-4-8-19(16)30-22/h3-4,6,8,10-11,17H,2,5,7,9,13H2,1H3
InChIKeyMELIRAMJRHJRHQ-UHFFFAOYSA-N
XLogP5.07
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.39
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 9204142
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 55329187
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 31791685
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40815012
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 51143344
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 42904627
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 25482819
1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 55595656
1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one
CID 55456282
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-bromophenyl)propan-1-one
CID 112789722
4-[(E)-3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 9321886

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile?
The IUPAC name of 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile (CID 55666992) is 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile.
What is the SMILES notation for 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile?
The canonical SMILES for 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile is CCOc1cc(C#N)cc(Br)c1OCC(=O)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile?
The InChIKey is MELIRAMJRHJRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3S/c1-2-28-18-11-14(12-24)10-15(23)21(18)29-13-20(27)26-9-5-7-17(26)22-25-16-6-3-4-8-19(16)30-22/h3-4,6,8,10-11,17H,2,5,7,9,13H2,1H3.
What are the key properties of 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile?
4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile has a molecular weight of 486.39 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-3-bromo-5-ethoxybenzonitrile is sourced from PubChem (CID 55666992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).