5-(3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid

C12H12N2O2S — CID 64629274

IUPAC5-(3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C)cc(Nc2scnc2C(=O)O)c1
InChIInChI=1S/C12H12N2O2S/c1-7-3-8(2)5-9(4-7)14-11-10(12(15)16)13-6-17-11/h3-6,14H,1-2H3,(H,15,16)
InChIKeyOWLGNAPISPYPIU-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.20
Rot. Bonds3

About 5-(3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid

5-(3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 64629274) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 5-(3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID64629274
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name5-(3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C)cc(Nc2scnc2C(=O)O)c1
InChIInChI=1S/C12H12N2O2S/c1-7-3-8(2)5-9(4-7)14-11-10(12(15)16)13-6-17-11/h3-6,14H,1-2H3,(H,15,16)
InChIKeyOWLGNAPISPYPIU-UHFFFAOYSA-N
XLogP3.20
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid (CID 64629274) is 5-(3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid is Cc1cc(C)cc(Nc2scnc2C(=O)O)c1.
What is the InChIKey of 5-(3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is OWLGNAPISPYPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-3-8(2)5-9(4-7)14-11-10(12(15)16)13-6-17-11/h3-6,14H,1-2H3,(H,15,16).
What are the key properties of 5-(3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid?
5-(3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 64629274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).