2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile

C23H23N3O2S — CID 123529252

IUPAC2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile
SMILESCC(Oc1cc(-c2ccc(C(C)(C)C#N)cc2)cc2ncsc12)C1CNC(=O)C1
InChIInChI=1S/C23H23N3O2S/c1-14(17-10-21(27)25-11-17)28-20-9-16(8-19-22(20)29-13-26-19)15-4-6-18(7-5-15)23(2,3)12-24/h4-9,13-14,17H,10-11H2,1-3H3,(H,25,27)
InChIKeyWIBHIZJKRBFIBK-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.67
Rot. Bonds5

About 2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile

2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile (PubChem CID 123529252) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile
PubChem CID123529252
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile
SMILESCC(Oc1cc(-c2ccc(C(C)(C)C#N)cc2)cc2ncsc12)C1CNC(=O)C1
InChIInChI=1S/C23H23N3O2S/c1-14(17-10-21(27)25-11-17)28-20-9-16(8-19-22(20)29-13-26-19)15-4-6-18(7-5-15)23(2,3)12-24/h4-9,13-14,17H,10-11H2,1-3H3,(H,25,27)
InChIKeyWIBHIZJKRBFIBK-UHFFFAOYSA-N
XLogP4.67
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241943
(4R)-4-[(1R)-1-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 122191640
(4R)-4-[(1R)-1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117842936
4-[(1R)-1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117842937
(4R)-4-[(1R)-1-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117842964
4-[(1R)-1-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117842965
(4S)-4-[(1S)-1-[[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117851191
(4R)-4-[(1R)-1-[[2-methyl-5-[6-(trifluoromethyl)pyridin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 118386446
(4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 118396487
(4R)-4-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 118396490
4-[1-[[5-(5-Fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 123170701
4-[1-[[5-[1-(Difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 123172568

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile (CID 123529252) is 2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile is CC(Oc1cc(-c2ccc(C(C)(C)C#N)cc2)cc2ncsc12)C1CNC(=O)C1.
What is the InChIKey of 2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile?
The InChIKey is WIBHIZJKRBFIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-14(17-10-21(27)25-11-17)28-20-9-16(8-19-22(20)29-13-26-19)15-4-6-18(7-5-15)23(2,3)12-24/h4-9,13-14,17H,10-11H2,1-3H3,(H,25,27).
What are the key properties of 2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile?
2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile has a molecular weight of 405.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile is sourced from PubChem (CID 123529252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).