5-(2,5-diethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile

C15H17N3O2S — CID 79370966

IUPAC5-(2,5-diethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCCOc1ccc(OCC)c(Nc2snc(C)c2C#N)c1
InChIInChI=1S/C15H17N3O2S/c1-4-19-11-6-7-14(20-5-2)13(8-11)17-15-12(9-16)10(3)18-21-15/h6-8,17H,4-5H2,1-3H3
InChIKeyXQDKWLXGDQJURF-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.86
Rot. Bonds6

About 5-(2,5-diethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile

5-(2,5-diethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79370966) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 5-(2,5-diethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2,5-diethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79370966
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name5-(2,5-diethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCCOc1ccc(OCC)c(Nc2snc(C)c2C#N)c1
InChIInChI=1S/C15H17N3O2S/c1-4-19-11-6-7-14(20-5-2)13(8-11)17-15-12(9-16)10(3)18-21-15/h6-8,17H,4-5H2,1-3H3
InChIKeyXQDKWLXGDQJURF-UHFFFAOYSA-N
XLogP3.86
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-diethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(2,5-diethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile (CID 79370966) is 5-(2,5-diethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(2,5-diethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(2,5-diethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile is CCOc1ccc(OCC)c(Nc2snc(C)c2C#N)c1.
What is the InChIKey of 5-(2,5-diethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is XQDKWLXGDQJURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-4-19-11-6-7-14(20-5-2)13(8-11)17-15-12(9-16)10(3)18-21-15/h6-8,17H,4-5H2,1-3H3.
What are the key properties of 5-(2,5-diethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
5-(2,5-diethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 303.39 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-diethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79370966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).