4,4-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-5H-1,3-thiazole

C12H14N2S — CID 6445976

IUPAC4,4-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-5H-1,3-thiazole
SMILESCC1(C)CSC(/C=C/c2cccnc2)=N1
InChIInChI=1S/C12H14N2S/c1-12(2)9-15-11(14-12)6-5-10-4-3-7-13-8-10/h3-8H,9H2,1-2H3/b6-5+
InChIKeyXFBXELGFMGFXMC-AATRIKPKSA-N
MW218.33 g/mol
LogP3.02
Rot. Bonds2

About 4,4-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-5H-1,3-thiazole

4,4-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-5H-1,3-thiazole (PubChem CID 6445976) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-5H-1,3-thiazole.

Molecular Properties

Compound Name4,4-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-5H-1,3-thiazole
PubChem CID6445976
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Name4,4-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-5H-1,3-thiazole
SMILESCC1(C)CSC(/C=C/c2cccnc2)=N1
InChIInChI=1S/C12H14N2S/c1-12(2)9-15-11(14-12)6-5-10-4-3-7-13-8-10/h3-8H,9H2,1-2H3/b6-5+
InChIKeyXFBXELGFMGFXMC-AATRIKPKSA-N
XLogP3.02
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-5H-1,3-thiazole?
The IUPAC name of 4,4-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-5H-1,3-thiazole (CID 6445976) is 4,4-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-5H-1,3-thiazole.
What is the SMILES notation for 4,4-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-5H-1,3-thiazole?
The canonical SMILES for 4,4-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-5H-1,3-thiazole is CC1(C)CSC(/C=C/c2cccnc2)=N1.
What is the InChIKey of 4,4-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-5H-1,3-thiazole?
The InChIKey is XFBXELGFMGFXMC-AATRIKPKSA-N. The full InChI is InChI=1S/C12H14N2S/c1-12(2)9-15-11(14-12)6-5-10-4-3-7-13-8-10/h3-8H,9H2,1-2H3/b6-5+.
What are the key properties of 4,4-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-5H-1,3-thiazole?
4,4-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-5H-1,3-thiazole has a molecular weight of 218.33 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-5H-1,3-thiazole is sourced from PubChem (CID 6445976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).