2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile

C16H18N2O2S — CID 82430209

IUPAC2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile
SMILESCCOc1ccc(-c2nc(CC)c(C#N)s2)cc1OCC
InChIInChI=1S/C16H18N2O2S/c1-4-12-15(10-17)21-16(18-12)11-7-8-13(19-5-2)14(9-11)20-6-3/h7-9H,4-6H2,1-3H3
InChIKeyXFVFXABSAJGIOX-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.04
Rot. Bonds6

About 2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile

2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile (PubChem CID 82430209) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile
PubChem CID82430209
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile
SMILESCCOc1ccc(-c2nc(CC)c(C#N)s2)cc1OCC
InChIInChI=1S/C16H18N2O2S/c1-4-12-15(10-17)21-16(18-12)11-7-8-13(19-5-2)14(9-11)20-6-3/h7-9H,4-6H2,1-3H3
InChIKeyXFVFXABSAJGIOX-UHFFFAOYSA-N
XLogP4.04
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-2-(3-methoxy-4-propoxyphenyl)-1,3-thiazole-5-carbonitrile
CID 82430197
[2-(4-ethoxy-3-methoxyphenyl)-5-ethyl-1,3-thiazol-4-yl]methanol
CID 117099049
2-[(2-ethoxyphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbonitrile
CID 82429146
[2-(3-ethoxy-4-methoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol
CID 82430204
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20993409
[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methanol
CID 117098981
2-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 22687303
2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20990403
2-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-4-carbonitrile
CID 18707123
4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82429101
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
CID 126198202
2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
CID 126197669

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile (CID 82430209) is 2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile is CCOc1ccc(-c2nc(CC)c(C#N)s2)cc1OCC.
What is the InChIKey of 2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile?
The InChIKey is XFVFXABSAJGIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-4-12-15(10-17)21-16(18-12)11-7-8-13(19-5-2)14(9-11)20-6-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile?
2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile has a molecular weight of 302.40 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82430209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).