2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C16H18N2O3S — CID 39163891

IUPAC2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)sc1C(=O)O
InChIInChI=1S/C16H18N2O3S/c1-9-12(14(19)20)22-13(17-9)10-5-7-11(8-6-10)18-15(21)16(2,3)4/h5-8H,1-4H3,(H,18,21)(H,19,20)
InChIKeyUBLZHKJIRUZCOE-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.80
Rot. Bonds3

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

2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 39163891) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID39163891
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)sc1C(=O)O
InChIInChI=1S/C16H18N2O3S/c1-9-12(14(19)20)22-13(17-9)10-5-7-11(8-6-10)18-15(21)16(2,3)4/h5-8H,1-4H3,(H,18,21)(H,19,20)
InChIKeyUBLZHKJIRUZCOE-UHFFFAOYSA-N
XLogP3.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 39163891) is 2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)sc1C(=O)O.
What is the InChIKey of 2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is UBLZHKJIRUZCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-9-12(14(19)20)22-13(17-9)10-5-7-11(8-6-10)18-15(21)16(2,3)4/h5-8H,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 39163891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).