6-amino-2-[1,3-benzothiazol-2-yl(cyano)methyl]-5-benzoylpyridine-3-carbonitrile

C22H13N5OS — CID 101001060

IUPAC6-amino-2-[1,3-benzothiazol-2-yl(cyano)methyl]-5-benzoylpyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)c2ccccc2)c(N)nc1C(C#N)c1nc2ccccc2s1
InChIInChI=1S/C22H13N5OS/c23-11-14-10-15(20(28)13-6-2-1-3-7-13)21(25)27-19(14)16(12-24)22-26-17-8-4-5-9-18(17)29-22/h1-10,16H,(H2,25,27)
InChIKeyARMTWHNYEZCKPC-UHFFFAOYSA-N
MW395.45 g/mol
LogP4.03
Rot. Bonds4

About 6-amino-2-[1,3-benzothiazol-2-yl(cyano)methyl]-5-benzoylpyridine-3-carbonitrile

6-amino-2-[1,3-benzothiazol-2-yl(cyano)methyl]-5-benzoylpyridine-3-carbonitrile (PubChem CID 101001060) has the molecular formula C22H13N5OS and a molecular weight of 395.45 g/mol. Its IUPAC name is 6-amino-2-[1,3-benzothiazol-2-yl(cyano)methyl]-5-benzoylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-2-[1,3-benzothiazol-2-yl(cyano)methyl]-5-benzoylpyridine-3-carbonitrile
PubChem CID101001060
Molecular FormulaC22H13N5OS
Molecular Weight395.45 g/mol
Exact Mass395.08
IUPAC Name6-amino-2-[1,3-benzothiazol-2-yl(cyano)methyl]-5-benzoylpyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)c2ccccc2)c(N)nc1C(C#N)c1nc2ccccc2s1
InChIInChI=1S/C22H13N5OS/c23-11-14-10-15(20(28)13-6-2-1-3-7-13)21(25)27-19(14)16(12-24)22-26-17-8-4-5-9-18(17)29-22/h1-10,16H,(H2,25,27)
InChIKeyARMTWHNYEZCKPC-UHFFFAOYSA-N
XLogP4.03
TPSA116.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
CID 71732793
2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile
CID 21327485
2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid
CID 101494718
6,7-dibenzoylnaphthalene-2,3-dicarbonitrile
CID 44556911
[2-amino-6-(4-chlorophenyl)-3-pyridinyl]-phenylmethanone
CID 12782045
4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile
CID 71732701
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
2-amino-3-benzoyl-5-hydroxy-7-oxo-6H-1,6-naphthyridine-8-carbonitrile
CID 135449644

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[1,3-benzothiazol-2-yl(cyano)methyl]-5-benzoylpyridine-3-carbonitrile?
The IUPAC name of 6-amino-2-[1,3-benzothiazol-2-yl(cyano)methyl]-5-benzoylpyridine-3-carbonitrile (CID 101001060) is 6-amino-2-[1,3-benzothiazol-2-yl(cyano)methyl]-5-benzoylpyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-2-[1,3-benzothiazol-2-yl(cyano)methyl]-5-benzoylpyridine-3-carbonitrile?
The canonical SMILES for 6-amino-2-[1,3-benzothiazol-2-yl(cyano)methyl]-5-benzoylpyridine-3-carbonitrile is N#Cc1cc(C(=O)c2ccccc2)c(N)nc1C(C#N)c1nc2ccccc2s1.
What is the InChIKey of 6-amino-2-[1,3-benzothiazol-2-yl(cyano)methyl]-5-benzoylpyridine-3-carbonitrile?
The InChIKey is ARMTWHNYEZCKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N5OS/c23-11-14-10-15(20(28)13-6-2-1-3-7-13)21(25)27-19(14)16(12-24)22-26-17-8-4-5-9-18(17)29-22/h1-10,16H,(H2,25,27).
What are the key properties of 6-amino-2-[1,3-benzothiazol-2-yl(cyano)methyl]-5-benzoylpyridine-3-carbonitrile?
6-amino-2-[1,3-benzothiazol-2-yl(cyano)methyl]-5-benzoylpyridine-3-carbonitrile has a molecular weight of 395.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[1,3-benzothiazol-2-yl(cyano)methyl]-5-benzoylpyridine-3-carbonitrile is sourced from PubChem (CID 101001060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).