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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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).