4-[2-(3,4-diethoxyphenyl)-5-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-2-ethylphenol;dihydrochloride

C24H32Cl2N2O3S — CID 18707201

IUPAC4-[2-(3,4-diethoxyphenyl)-5-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-2-ethylphenol;dihydrochloride
SMILESCCOc1ccc(-c2nc(-c3ccc(O)c(CC)c3)c(CN(C)C)s2)cc1OCC.Cl.Cl
InChIInChI=1S/C24H30N2O3S.2ClH/c1-6-16-13-17(9-11-19(16)27)23-22(15-26(4)5)30-24(25-23)18-10-12-20(28-7-2)21(14-18)29-8-3;;/h9-14,27H,6-8,15H2,1-5H3;2*1H
InChIKeyHHZXSPLGHVGMEW-UHFFFAOYSA-N
MW499.50 g/mol
LogP6.45
Rot. Bonds9

About 4-[2-(3,4-diethoxyphenyl)-5-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-2-ethylphenol;dihydrochloride

4-[2-(3,4-diethoxyphenyl)-5-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-2-ethylphenol;dihydrochloride (PubChem CID 18707201) has the molecular formula C24H32Cl2N2O3S and a molecular weight of 499.50 g/mol. Its IUPAC name is 4-[2-(3,4-diethoxyphenyl)-5-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-2-ethylphenol;dihydrochloride.

Molecular Properties

Compound Name4-[2-(3,4-diethoxyphenyl)-5-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-2-ethylphenol;dihydrochloride
PubChem CID18707201
Molecular FormulaC24H32Cl2N2O3S
Molecular Weight499.50 g/mol
Exact Mass498.15
IUPAC Name4-[2-(3,4-diethoxyphenyl)-5-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-2-ethylphenol;dihydrochloride
SMILESCCOc1ccc(-c2nc(-c3ccc(O)c(CC)c3)c(CN(C)C)s2)cc1OCC.Cl.Cl
InChIInChI=1S/C24H30N2O3S.2ClH/c1-6-16-13-17(9-11-19(16)27)23-22(15-26(4)5)30-24(25-23)18-10-12-20(28-7-2)21(14-18)29-8-3;;/h9-14,27H,6-8,15H2,1-5H3;2*1H
InChIKeyHHZXSPLGHVGMEW-UHFFFAOYSA-N
XLogP6.45
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-(3,4-diethoxyphenyl)-5-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-2-ethylphenol;dihydrochloride with MolForge

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Related Compounds

[2-(3-ethoxy-4-methoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol
CID 82430204
[2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol
CID 82427206
[2-(4-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol
CID 82427187
[2-(4-ethoxy-3-methoxyphenyl)-5-ethyl-1,3-thiazol-4-yl]methanol
CID 117099049
2-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 22687303
2,5-dichloro-4-(3,4-diethoxyphenyl)phenol
CID 107663304
2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile
CID 82430209
2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 97181048
4-(3,4-diethoxyphenyl)-5-methyl-1,3-thiazol-2-amine
CID 43141109
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20993409
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methanol
CID 117098981

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-diethoxyphenyl)-5-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-2-ethylphenol;dihydrochloride?
The IUPAC name of 4-[2-(3,4-diethoxyphenyl)-5-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-2-ethylphenol;dihydrochloride (CID 18707201) is 4-[2-(3,4-diethoxyphenyl)-5-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-2-ethylphenol;dihydrochloride.
What is the SMILES notation for 4-[2-(3,4-diethoxyphenyl)-5-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-2-ethylphenol;dihydrochloride?
The canonical SMILES for 4-[2-(3,4-diethoxyphenyl)-5-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-2-ethylphenol;dihydrochloride is CCOc1ccc(-c2nc(-c3ccc(O)c(CC)c3)c(CN(C)C)s2)cc1OCC.Cl.Cl.
What is the InChIKey of 4-[2-(3,4-diethoxyphenyl)-5-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-2-ethylphenol;dihydrochloride?
The InChIKey is HHZXSPLGHVGMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S.2ClH/c1-6-16-13-17(9-11-19(16)27)23-22(15-26(4)5)30-24(25-23)18-10-12-20(28-7-2)21(14-18)29-8-3;;/h9-14,27H,6-8,15H2,1-5H3;2*1H.
What are the key properties of 4-[2-(3,4-diethoxyphenyl)-5-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-2-ethylphenol;dihydrochloride?
4-[2-(3,4-diethoxyphenyl)-5-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-2-ethylphenol;dihydrochloride has a molecular weight of 499.50 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-diethoxyphenyl)-5-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-2-ethylphenol;dihydrochloride is sourced from PubChem (CID 18707201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).