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

C14H16N2O2S — CID 82227413

IUPAC2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(-c2nc(CN(C)C)sc2C(=O)O)c1
InChIInChI=1S/C14H16N2O2S/c1-9-5-4-6-10(7-9)12-13(14(17)18)19-11(15-12)8-16(2)3/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeySHOYSKKJIPAGNQ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.88
Rot. Bonds4

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

2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82227413) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82227413
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(-c2nc(CN(C)C)sc2C(=O)O)c1
InChIInChI=1S/C14H16N2O2S/c1-9-5-4-6-10(7-9)12-13(14(17)18)19-11(15-12)8-16(2)3/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeySHOYSKKJIPAGNQ-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 2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid (CID 82227413) is 2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid is Cc1cccc(-c2nc(CN(C)C)sc2C(=O)O)c1.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is SHOYSKKJIPAGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-5-4-6-10(7-9)12-13(14(17)18)19-11(15-12)8-16(2)3/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid?
2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-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 2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).