4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid

C16H20N2O2S — CID 114360581

IUPAC4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCN(C)c1ccc(-c2nc(C(C)(C)C)c(C(=O)O)s2)cc1
InChIInChI=1S/C16H20N2O2S/c1-16(2,3)13-12(15(19)20)21-14(17-13)10-6-8-11(9-7-10)18(4)5/h6-9H,1-5H3,(H,19,20)
InChIKeyIJUMNRVNAGOTSJ-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.87
Rot. Bonds3

About 4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 114360581) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID114360581
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCN(C)c1ccc(-c2nc(C(C)(C)C)c(C(=O)O)s2)cc1
InChIInChI=1S/C16H20N2O2S/c1-16(2,3)13-12(15(19)20)21-14(17-13)10-6-8-11(9-7-10)18(4)5/h6-9H,1-5H3,(H,19,20)
InChIKeyIJUMNRVNAGOTSJ-UHFFFAOYSA-N
XLogP3.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358827
2-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965147
1-[2-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 9173873
2-(2-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358835
methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate
CID 79073332
2-[4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetonitrile
CID 82439144
2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114359471
2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82308450
CID 163255982
CID 163255982
1-(4-tert-butyl-2-pyridin-4-yl-1,3-thiazol-5-yl)ethanone
CID 82438655
4-tert-butyl-2-(3-cyclopropylphenyl)-1,3-thiazole-5-carboxylic acid
CID 114360605
4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 114360545

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid (CID 114360581) is 4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid is CN(C)c1ccc(-c2nc(C(C)(C)C)c(C(=O)O)s2)cc1.
What is the InChIKey of 4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is IJUMNRVNAGOTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-16(2,3)13-12(15(19)20)21-14(17-13)10-6-8-11(9-7-10)18(4)5/h6-9H,1-5H3,(H,19,20).
What are the key properties of 4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 304.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).