2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile

C18H14N2OS — CID 40596091

IUPAC2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(=O)C(C#N)c2nc3ccccc3s2)cc1C
InChIInChI=1S/C18H14N2OS/c1-11-7-8-13(9-12(11)2)17(21)14(10-19)18-20-15-5-3-4-6-16(15)22-18/h3-9,14H,1-2H3
InChIKeyDXDJBHJXJPHNTB-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.40
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile

2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile (PubChem CID 40596091) has the molecular formula C18H14N2OS and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
PubChem CID40596091
Molecular FormulaC18H14N2OS
Molecular Weight306.39 g/mol
Exact Mass306.08
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(=O)C(C#N)c2nc3ccccc3s2)cc1C
InChIInChI=1S/C18H14N2OS/c1-11-7-8-13(9-12(11)2)17(21)14(10-19)18-20-15-5-3-4-6-16(15)22-18/h3-9,14H,1-2H3
InChIKeyDXDJBHJXJPHNTB-UHFFFAOYSA-N
XLogP4.40
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
(2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile
CID 7116316
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile
CID 51941997
(2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile
CID 97017969
(2R)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-oxopropanenitrile
CID 51962109
2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 47079389
3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
CID 5099395
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
N-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 4963175
N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 2321231
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 43334171

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile (CID 40596091) is 2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile is Cc1ccc(C(=O)C(C#N)c2nc3ccccc3s2)cc1C.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile?
The InChIKey is DXDJBHJXJPHNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2OS/c1-11-7-8-13(9-12(11)2)17(21)14(10-19)18-20-15-5-3-4-6-16(15)22-18/h3-9,14H,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile?
2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile has a molecular weight of 306.39 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 40596091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).