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

C13H13N3OS — CID 79375285

IUPAC5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCCOc1ccc(Nc2snc(C)c2C#N)cc1
InChIInChI=1S/C13H13N3OS/c1-3-17-11-6-4-10(5-7-11)15-13-12(8-14)9(2)16-18-13/h4-7,15H,3H2,1-2H3
InChIKeyHSOZSZWTBJOUQH-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.47
Rot. Bonds4

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

5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79375285) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79375285
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCCOc1ccc(Nc2snc(C)c2C#N)cc1
InChIInChI=1S/C13H13N3OS/c1-3-17-11-6-4-10(5-7-11)15-13-12(8-14)9(2)16-18-13/h4-7,15H,3H2,1-2H3
InChIKeyHSOZSZWTBJOUQH-UHFFFAOYSA-N
XLogP3.47
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 79375777
5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375210
3-methyl-5-(3,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile
CID 79376054
4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile
CID 139814086
5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375707
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472
4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile
CID 139772534
3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carbonitrile
CID 79375794
3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile
CID 107646947
3-chloro-5-(4-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile
CID 133425990
4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 139814005
2-amino-4-(cyanomethyl)-6-(4-ethoxyanilino)pyridine-3,5-dicarbonitrile
CID 7996711

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile (CID 79375285) is 5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile is CCOc1ccc(Nc2snc(C)c2C#N)cc1.
What is the InChIKey of 5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is HSOZSZWTBJOUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-3-17-11-6-4-10(5-7-11)15-13-12(8-14)9(2)16-18-13/h4-7,15H,3H2,1-2H3.
What are the key properties of 5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 259.33 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).