2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile

C15H10N2O2S — CID 172877478

IUPAC2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile
SMILESCOc1cc(-n2sc3ccccc3c2=O)ccc1C#N
InChIInChI=1S/C15H10N2O2S/c1-19-13-8-11(7-6-10(13)9-16)17-15(18)12-4-2-3-5-14(12)20-17/h2-8H,1H3
InChIKeyDIYHFPFBVLWTHY-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.93
Rot. Bonds2

About 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile

2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile (PubChem CID 172877478) has the molecular formula C15H10N2O2S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile
PubChem CID172877478
Molecular FormulaC15H10N2O2S
Molecular Weight282.32 g/mol
Exact Mass282.05
IUPAC Name2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile
SMILESCOc1cc(-n2sc3ccccc3c2=O)ccc1C#N
InChIInChI=1S/C15H10N2O2S/c1-19-13-8-11(7-6-10(13)9-16)17-15(18)12-4-2-3-5-14(12)20-17/h2-8H,1H3
InChIKeyDIYHFPFBVLWTHY-UHFFFAOYSA-N
XLogP2.93
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
CID 107209126
2-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-3-one
CID 129121672
1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile
CID 104593321
2-[3-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one
CID 81434591
4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one
CID 67113007
2-[4-(1,3-dioxolan-2-yl)phenyl]-1,2-benzothiazol-3-one
CID 123362665
4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile
CID 53241215
2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile
CID 70960747
2-methoxynaphthalene-1,4-dicarbonitrile
CID 169050362
4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid
CID 58437505
2-(6-methoxy-1,3-benzothiazol-2-yl)-1,2-benzothiazol-3-one
CID 2328639
diethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium
CID 2435966

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile?
The IUPAC name of 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile (CID 172877478) is 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile.
What is the SMILES notation for 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile?
The canonical SMILES for 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile is COc1cc(-n2sc3ccccc3c2=O)ccc1C#N.
What is the InChIKey of 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile?
The InChIKey is DIYHFPFBVLWTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2S/c1-19-13-8-11(7-6-10(13)9-16)17-15(18)12-4-2-3-5-14(12)20-17/h2-8H,1H3.
What are the key properties of 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile?
2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile has a molecular weight of 282.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile is sourced from PubChem (CID 172877478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).