3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile

C17H13N3S — CID 82733378

IUPAC3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile
SMILESCCc1cccnc1-c1nc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C17H13N3S/c1-2-13-7-4-8-19-16(13)17-20-15(11-21-17)14-6-3-5-12(9-14)10-18/h3-9,11H,2H2,1H3
InChIKeySCKQVIFNZBKOEZ-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.31
Rot. Bonds3

About 3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile

3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 82733378) has the molecular formula C17H13N3S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID82733378
Molecular FormulaC17H13N3S
Molecular Weight291.38 g/mol
Exact Mass291.08
IUPAC Name3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile
SMILESCCc1cccnc1-c1nc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C17H13N3S/c1-2-13-7-4-8-19-16(13)17-20-15(11-21-17)14-6-3-5-12(9-14)10-18/h3-9,11H,2H2,1H3
InChIKeySCKQVIFNZBKOEZ-UHFFFAOYSA-N
XLogP4.31
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-phenyl-1,3-thiazol-4-yl)benzonitrile
CID 55219786
3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile
CID 63152333
3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile
CID 81495135
3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63152380
2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-amine
CID 83107286
3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 63152144
5-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 82732281
3-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 63990563
3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile
CID 63992519
3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63990527
3-[2-(methoxymethyl)-1,3-thiazol-4-yl]benzonitrile
CID 55220678
5-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid
CID 89470545

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile (CID 82733378) is 3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile is CCc1cccnc1-c1nc(-c2cccc(C#N)c2)cs1.
What is the InChIKey of 3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is SCKQVIFNZBKOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3S/c1-2-13-7-4-8-19-16(13)17-20-15(11-21-17)14-6-3-5-12(9-14)10-18/h3-9,11H,2H2,1H3.
What are the key properties of 3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile?
3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 291.38 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 82733378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).