5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile

C15H11N3O4S — CID 175748456

IUPAC5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile
SMILESCc1c(Oc2cncc(C#N)c2)ccc2c1C(=O)N(C)S2(=O)=O
InChIInChI=1S/C15H11N3O4S/c1-9-12(22-11-5-10(6-16)7-17-8-11)3-4-13-14(9)15(19)18(2)23(13,20)21/h3-5,7-8H,1-2H3
InChIKeyWYHYGCCFINXRRZ-UHFFFAOYSA-N
MW329.34 g/mol
LogP1.83
Rot. Bonds2

About 5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile

5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile (PubChem CID 175748456) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is 5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile
PubChem CID175748456
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile
SMILESCc1c(Oc2cncc(C#N)c2)ccc2c1C(=O)N(C)S2(=O)=O
InChIInChI=1S/C15H11N3O4S/c1-9-12(22-11-5-10(6-16)7-17-8-11)3-4-13-14(9)15(19)18(2)23(13,20)21/h3-5,7-8H,1-2H3
InChIKeyWYHYGCCFINXRRZ-UHFFFAOYSA-N
XLogP1.83
TPSA100.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile with MolForge

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Related Compounds

3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile
CID 175748467
5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile
CID 171575797
5-(2-chloro-4-formylphenoxy)pyridine-3-carbonitrile
CID 86689901
5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile
CID 171575775
5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile
CID 141436586
3-[[2-(cyclopropylmethyl)-7-methyl-1,1,3-trioxo-1,2-benzothiazol-6-yl]oxy]-5-fluorobenzonitrile
CID 175746114
[[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 122506254
5-[2-fluoro-4-(hydroxymethyl)phenoxy]pyridine-3-carbonitrile
CID 66826150
5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 163499021
5-(difluoromethoxy)pyridine-3-carbonitrile
CID 46311553
(3S)-7-[(5-cyano-3-pyridinyl)oxy]-2,2-difluoro-3-hydroxy-1,3-dihydroindole-4-sulfonamide
CID 151713814
5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
CID 163504999

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile (CID 175748456) is 5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile is Cc1c(Oc2cncc(C#N)c2)ccc2c1C(=O)N(C)S2(=O)=O.
What is the InChIKey of 5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile?
The InChIKey is WYHYGCCFINXRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S/c1-9-12(22-11-5-10(6-16)7-17-8-11)3-4-13-14(9)15(19)18(2)23(13,20)21/h3-5,7-8H,1-2H3.
What are the key properties of 5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile?
5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile has a molecular weight of 329.34 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 175748456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).