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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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).