2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(oxan-4-ylidene)acetonitrile

C12H14N2OS — CID 118158770

IUPAC2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(oxan-4-ylidene)acetonitrile
SMILESCc1nc(C(C#N)=C2CCOCC2)sc1C
InChIInChI=1S/C12H14N2OS/c1-8-9(2)16-12(14-8)11(7-13)10-3-5-15-6-4-10/h3-6H2,1-2H3
InChIKeyJTPJIDVYPDMBHT-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.85
Rot. Bonds1

About 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(oxan-4-ylidene)acetonitrile

2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(oxan-4-ylidene)acetonitrile (PubChem CID 118158770) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(oxan-4-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(oxan-4-ylidene)acetonitrile
PubChem CID118158770
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(oxan-4-ylidene)acetonitrile
SMILESCc1nc(C(C#N)=C2CCOCC2)sc1C
InChIInChI=1S/C12H14N2OS/c1-8-9(2)16-12(14-8)11(7-13)10-3-5-15-6-4-10/h3-6H2,1-2H3
InChIKeyJTPJIDVYPDMBHT-UHFFFAOYSA-N
XLogP2.85
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(oxan-4-ylidene)acetonitrile?
The IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(oxan-4-ylidene)acetonitrile (CID 118158770) is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(oxan-4-ylidene)acetonitrile.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(oxan-4-ylidene)acetonitrile?
The canonical SMILES for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(oxan-4-ylidene)acetonitrile is Cc1nc(C(C#N)=C2CCOCC2)sc1C.
What is the InChIKey of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(oxan-4-ylidene)acetonitrile?
The InChIKey is JTPJIDVYPDMBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-8-9(2)16-12(14-8)11(7-13)10-3-5-15-6-4-10/h3-6H2,1-2H3.
What are the key properties of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(oxan-4-ylidene)acetonitrile?
2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(oxan-4-ylidene)acetonitrile has a molecular weight of 234.32 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(oxan-4-ylidene)acetonitrile is sourced from PubChem (CID 118158770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).