2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid

C16H20N2O2S — CID 82227648

IUPAC2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(CCN(C)C)sc2C(=O)O)cc1C
InChIInChI=1S/C16H20N2O2S/c1-10-5-6-12(9-11(10)2)14-15(16(19)20)21-13(17-14)7-8-18(3)4/h5-6,9H,7-8H2,1-4H3,(H,19,20)
InChIKeyAPAYXYWCGSPLGM-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.23
Rot. Bonds5

About 2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid

2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82227648) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82227648
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(CCN(C)C)sc2C(=O)O)cc1C
InChIInChI=1S/C16H20N2O2S/c1-10-5-6-12(9-11(10)2)14-15(16(19)20)21-13(17-14)7-8-18(3)4/h5-6,9H,7-8H2,1-4H3,(H,19,20)
InChIKeyAPAYXYWCGSPLGM-UHFFFAOYSA-N
XLogP3.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227422
4-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 94971375
2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 82227655
2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227413
4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid
CID 82226567
4-(3-methylphenyl)-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226923
2-[(dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 82227419
4-(3,4-dimethylphenyl)thiadiazole-5-carboxylic acid
CID 65207594
4-phenyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 79015048
4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
CID 82226845
4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 94970742
2-ethyl-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82226862

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid (CID 82227648) is 2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid is Cc1ccc(-c2nc(CCN(C)C)sc2C(=O)O)cc1C.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is APAYXYWCGSPLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10-5-6-12(9-11(10)2)14-15(16(19)20)21-13(17-14)7-8-18(3)4/h5-6,9H,7-8H2,1-4H3,(H,19,20).
What are the key properties of 2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid?
2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 304.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).