2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile

C13H6ClN3OS2 — CID 47079389

IUPAC2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1scnc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C13H6ClN3OS2/c14-12-11(19-6-16-12)10(18)7(5-15)13-17-8-3-1-2-4-9(8)20-13/h1-4,6-7H
InChIKeyIQDSXAVBZUGJKW-UHFFFAOYSA-N
MW319.80 g/mol
LogP3.90
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile

2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile (PubChem CID 47079389) has the molecular formula C13H6ClN3OS2 and a molecular weight of 319.80 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile
PubChem CID47079389
Molecular FormulaC13H6ClN3OS2
Molecular Weight319.80 g/mol
Exact Mass318.96
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1scnc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C13H6ClN3OS2/c14-12-11(19-6-16-12)10(18)7(5-15)13-17-8-3-1-2-4-9(8)20-13/h1-4,6-7H
InChIKeyIQDSXAVBZUGJKW-UHFFFAOYSA-N
XLogP3.90
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 97219308
(2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile
CID 7116316
(2R)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-oxopropanenitrile
CID 51962109
(2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile
CID 2335297
2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-pyridin-4-ylacetamide
CID 94817456
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
(2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile
CID 2095549
(2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile
CID 97017969

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile (CID 47079389) is 2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile is N#CC(C(=O)c1scnc1Cl)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile?
The InChIKey is IQDSXAVBZUGJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClN3OS2/c14-12-11(19-6-16-12)10(18)7(5-15)13-17-8-3-1-2-4-9(8)20-13/h1-4,6-7H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile?
2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile has a molecular weight of 319.80 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile is sourced from PubChem (CID 47079389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).