3-oxo-5-[(5-prop-1-en-2-ylpyrimidin-2-yl)amino]-1,2-thiazole-4-carbonitrile

C11H9N5OS — CID 58712332

IUPAC3-oxo-5-[(5-prop-1-en-2-ylpyrimidin-2-yl)amino]-1,2-thiazole-4-carbonitrile
SMILESC=C(C)c1cnc(Nc2s[nH]c(=O)c2C#N)nc1
InChIInChI=1S/C11H9N5OS/c1-6(2)7-4-13-11(14-5-7)15-10-8(3-12)9(17)16-18-10/h4-5H,1H2,2H3,(H,16,17)(H,13,14,15)
InChIKeyLVFNSTNRQGLSSI-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.87
Rot. Bonds3

About 3-oxo-5-[(5-prop-1-en-2-ylpyrimidin-2-yl)amino]-1,2-thiazole-4-carbonitrile

3-oxo-5-[(5-prop-1-en-2-ylpyrimidin-2-yl)amino]-1,2-thiazole-4-carbonitrile (PubChem CID 58712332) has the molecular formula C11H9N5OS and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-oxo-5-[(5-prop-1-en-2-ylpyrimidin-2-yl)amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-oxo-5-[(5-prop-1-en-2-ylpyrimidin-2-yl)amino]-1,2-thiazole-4-carbonitrile
PubChem CID58712332
Molecular FormulaC11H9N5OS
Molecular Weight259.29 g/mol
Exact Mass259.05
IUPAC Name3-oxo-5-[(5-prop-1-en-2-ylpyrimidin-2-yl)amino]-1,2-thiazole-4-carbonitrile
SMILESC=C(C)c1cnc(Nc2s[nH]c(=O)c2C#N)nc1
InChIInChI=1S/C11H9N5OS/c1-6(2)7-4-13-11(14-5-7)15-10-8(3-12)9(17)16-18-10/h4-5H,1H2,2H3,(H,16,17)(H,13,14,15)
InChIKeyLVFNSTNRQGLSSI-UHFFFAOYSA-N
XLogP1.87
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-[(5-prop-1-en-2-ylpyrimidin-2-yl)amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-oxo-5-[(5-prop-1-en-2-ylpyrimidin-2-yl)amino]-1,2-thiazole-4-carbonitrile (CID 58712332) is 3-oxo-5-[(5-prop-1-en-2-ylpyrimidin-2-yl)amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-oxo-5-[(5-prop-1-en-2-ylpyrimidin-2-yl)amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-oxo-5-[(5-prop-1-en-2-ylpyrimidin-2-yl)amino]-1,2-thiazole-4-carbonitrile is C=C(C)c1cnc(Nc2s[nH]c(=O)c2C#N)nc1.
What is the InChIKey of 3-oxo-5-[(5-prop-1-en-2-ylpyrimidin-2-yl)amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is LVFNSTNRQGLSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5OS/c1-6(2)7-4-13-11(14-5-7)15-10-8(3-12)9(17)16-18-10/h4-5H,1H2,2H3,(H,16,17)(H,13,14,15).
What are the key properties of 3-oxo-5-[(5-prop-1-en-2-ylpyrimidin-2-yl)amino]-1,2-thiazole-4-carbonitrile?
3-oxo-5-[(5-prop-1-en-2-ylpyrimidin-2-yl)amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 259.29 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-[(5-prop-1-en-2-ylpyrimidin-2-yl)amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58712332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).