2-[4-(3-methylbutanoylamino)phenyl]-1,3-thiazole-4-carboxylic acid

C15H16N2O3S — CID 39163939

IUPAC2-[4-(3-methylbutanoylamino)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CC(=O)Nc1ccc(-c2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C15H16N2O3S/c1-9(2)7-13(18)16-11-5-3-10(4-6-11)14-17-12(8-21-14)15(19)20/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyAQMOEMRBZSSXSG-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.49
Rot. Bonds5

About 2-[4-(3-methylbutanoylamino)phenyl]-1,3-thiazole-4-carboxylic acid

2-[4-(3-methylbutanoylamino)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 39163939) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[4-(3-methylbutanoylamino)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-methylbutanoylamino)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID39163939
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-[4-(3-methylbutanoylamino)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CC(=O)Nc1ccc(-c2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C15H16N2O3S/c1-9(2)7-13(18)16-11-5-3-10(4-6-11)14-17-12(8-21-14)15(19)20/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyAQMOEMRBZSSXSG-UHFFFAOYSA-N
XLogP3.49
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
3-methyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 108769928
3-methyl-N-[4-[4-(propanoylamino)phenyl]-1,3-thiazol-2-yl]butanamide
CID 17444226
2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82154963
3-methyl-N-[4-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]butanamide
CID 2444445
2-[4-(pyridine-3-carbonylamino)phenyl]-1,3-thiazole-4-carboxylic acid
CID 39163969
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
N-[4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide
CID 8962073
4-amino-3-methoxy-N-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]butanamide
CID 120590818
N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3,3-diphenylpropanamide
CID 108748251
3-methyl-N-[4-(methylamino)phenyl]butanamide
CID 63090374

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbutanoylamino)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-(3-methylbutanoylamino)phenyl]-1,3-thiazole-4-carboxylic acid (CID 39163939) is 2-[4-(3-methylbutanoylamino)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(3-methylbutanoylamino)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(3-methylbutanoylamino)phenyl]-1,3-thiazole-4-carboxylic acid is CC(C)CC(=O)Nc1ccc(-c2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[4-(3-methylbutanoylamino)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AQMOEMRBZSSXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9(2)7-13(18)16-11-5-3-10(4-6-11)14-17-12(8-21-14)15(19)20/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[4-(3-methylbutanoylamino)phenyl]-1,3-thiazole-4-carboxylic acid?
2-[4-(3-methylbutanoylamino)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbutanoylamino)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 39163939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).