5-anilino-3-methyl-1,2-thiazole-4-carbonitrile

C11H9N3S — CID 1493677

IUPAC5-anilino-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2ccccc2)c1C#N
InChIInChI=1S/C11H9N3S/c1-8-10(7-12)11(15-14-8)13-9-5-3-2-4-6-9/h2-6,13H,1H3
InChIKeyJOPGWNWRNVAFPC-UHFFFAOYSA-N
MW215.28 g/mol
LogP3.07
Rot. Bonds2

About 5-anilino-3-methyl-1,2-thiazole-4-carbonitrile

5-anilino-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 1493677) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 5-anilino-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-anilino-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID1493677
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name5-anilino-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2ccccc2)c1C#N
InChIInChI=1S/C11H9N3S/c1-8-10(7-12)11(15-14-8)13-9-5-3-2-4-6-9/h2-6,13H,1H3
InChIKeyJOPGWNWRNVAFPC-UHFFFAOYSA-N
XLogP3.07
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-anilino-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-anilino-3-methyl-1,2-thiazole-4-carbonitrile (CID 1493677) is 5-anilino-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-anilino-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-anilino-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(Nc2ccccc2)c1C#N.
What is the InChIKey of 5-anilino-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is JOPGWNWRNVAFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c1-8-10(7-12)11(15-14-8)13-9-5-3-2-4-6-9/h2-6,13H,1H3.
What are the key properties of 5-anilino-3-methyl-1,2-thiazole-4-carbonitrile?
5-anilino-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 215.28 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 1493677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).