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

C15H18N2O2S — CID 82227422

IUPAC2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(CN(C)C)sc2C(=O)O)cc1C
InChIInChI=1S/C15H18N2O2S/c1-9-5-6-11(7-10(9)2)13-14(15(18)19)20-12(16-13)8-17(3)4/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyPHKBXHQJYDQDHQ-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.19
Rot. Bonds4

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

2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82227422) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82227422
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(CN(C)C)sc2C(=O)O)cc1C
InChIInChI=1S/C15H18N2O2S/c1-9-5-6-11(7-10(9)2)13-14(15(18)19)20-12(16-13)8-17(3)4/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyPHKBXHQJYDQDHQ-UHFFFAOYSA-N
XLogP3.19
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227648
2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227413
2-[(dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 82227419
2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227401
4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid
CID 82226567
4-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 94971375
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
4-(3,4-dimethylphenyl)thiadiazole-5-carboxylic acid
CID 65207594
4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid
CID 82226903
2-ethyl-4-(4-propan-2-ylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95478146
4-(3-methylphenyl)-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226923

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid (CID 82227422) is 2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid is Cc1ccc(-c2nc(CN(C)C)sc2C(=O)O)cc1C.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is PHKBXHQJYDQDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-9-5-6-11(7-10(9)2)13-14(15(18)19)20-12(16-13)8-17(3)4/h5-7H,8H2,1-4H3,(H,18,19).
What are the key properties of 2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid?
2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 290.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).