2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C15H15FN2O3S — CID 71915478

IUPAC2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C(=O)NCc1nc(C(=O)O)cs1)c1ccc(F)cc1
InChIInChI=1S/C15H15FN2O3S/c1-15(2,9-3-5-10(16)6-4-9)14(21)17-7-12-18-11(8-22-12)13(19)20/h3-6,8H,7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyOOGFTKBZEZUIJJ-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.57
Rot. Bonds5

About 2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 71915478) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID71915478
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C(=O)NCc1nc(C(=O)O)cs1)c1ccc(F)cc1
InChIInChI=1S/C15H15FN2O3S/c1-15(2,9-3-5-10(16)6-4-9)14(21)17-7-12-18-11(8-22-12)13(19)20/h3-6,8H,7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyOOGFTKBZEZUIJJ-UHFFFAOYSA-N
XLogP2.57
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2-amino-2-methylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379345
2-[[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120687751
2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380511
2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381434
2-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378761
2-[[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 79376567
2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 106330610
2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381509
2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100
2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245151
2-[[(2-chloro-4-fluorophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379522
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 71915478) is 2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CC(C)(C(=O)NCc1nc(C(=O)O)cs1)c1ccc(F)cc1.
What is the InChIKey of 2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OOGFTKBZEZUIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c1-15(2,9-3-5-10(16)6-4-9)14(21)17-7-12-18-11(8-22-12)13(19)20/h3-6,8H,7H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 71915478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).