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

C14H16N2O2S — CID 82069146

IUPAC5-[(dimethylamino)methyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2nc(C(=O)O)c(CN(C)C)s2)cc1
InChIInChI=1S/C14H16N2O2S/c1-9-4-6-10(7-5-9)13-15-12(14(17)18)11(19-13)8-16(2)3/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyHLQLUGZUNKTCSQ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.88
Rot. Bonds4

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

5-[(dimethylamino)methyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 82069146) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID82069146
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name5-[(dimethylamino)methyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2nc(C(=O)O)c(CN(C)C)s2)cc1
InChIInChI=1S/C14H16N2O2S/c1-9-4-6-10(7-5-9)13-15-12(14(17)18)11(19-13)8-16(2)3/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyHLQLUGZUNKTCSQ-UHFFFAOYSA-N
XLogP2.88
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(dimethylamino)methyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid (CID 82069146) is 5-[(dimethylamino)methyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(dimethylamino)methyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(dimethylamino)methyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid is Cc1ccc(-c2nc(C(=O)O)c(CN(C)C)s2)cc1.
What is the InChIKey of 5-[(dimethylamino)methyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is HLQLUGZUNKTCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-4-6-10(7-5-9)13-15-12(14(17)18)11(19-13)8-16(2)3/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 5-[(dimethylamino)methyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid?
5-[(dimethylamino)methyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82069146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).