4-methyl-2-oxo-3H-1,3-thiazole-5-carbonitrile

C5H4N2OS — CID 12851882

IUPAC4-methyl-2-oxo-3H-1,3-thiazole-5-carbonitrile
SMILESCc1[nH]c(=O)sc1C#N
InChIInChI=1S/C5H4N2OS/c1-3-4(2-6)9-5(8)7-3/h1H3,(H,7,8)
InChIKeyBXXMVNFRXZXDMV-UHFFFAOYSA-N
MW140.17 g/mol
LogP0.62
Rot. Bonds

About 4-methyl-2-oxo-3H-1,3-thiazole-5-carbonitrile

4-methyl-2-oxo-3H-1,3-thiazole-5-carbonitrile (PubChem CID 12851882) has the molecular formula C5H4N2OS and a molecular weight of 140.17 g/mol. Its IUPAC name is 4-methyl-2-oxo-3H-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-oxo-3H-1,3-thiazole-5-carbonitrile
PubChem CID12851882
Molecular FormulaC5H4N2OS
Molecular Weight140.17 g/mol
Exact Mass140.00
IUPAC Name4-methyl-2-oxo-3H-1,3-thiazole-5-carbonitrile
SMILESCc1[nH]c(=O)sc1C#N
InChIInChI=1S/C5H4N2OS/c1-3-4(2-6)9-5(8)7-3/h1H3,(H,7,8)
InChIKeyBXXMVNFRXZXDMV-UHFFFAOYSA-N
XLogP0.62
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.17
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-3H-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-methyl-2-oxo-3H-1,3-thiazole-5-carbonitrile (CID 12851882) is 4-methyl-2-oxo-3H-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-methyl-2-oxo-3H-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-methyl-2-oxo-3H-1,3-thiazole-5-carbonitrile is Cc1[nH]c(=O)sc1C#N.
What is the InChIKey of 4-methyl-2-oxo-3H-1,3-thiazole-5-carbonitrile?
The InChIKey is BXXMVNFRXZXDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2OS/c1-3-4(2-6)9-5(8)7-3/h1H3,(H,7,8).
What are the key properties of 4-methyl-2-oxo-3H-1,3-thiazole-5-carbonitrile?
4-methyl-2-oxo-3H-1,3-thiazole-5-carbonitrile has a molecular weight of 140.17 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-3H-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 12851882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).