2-[2-(2,2-dimethylpropanoylamino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid

C17H19FN2O3S — CID 97035856

IUPAC2-[2-(2,2-dimethylpropanoylamino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1cc(-c2nc(NC(=O)C(C)(C)C)sc2CC(=O)O)ccc1F
InChIInChI=1S/C17H19FN2O3S/c1-9-7-10(5-6-11(9)18)14-12(8-13(21)22)24-16(19-14)20-15(23)17(2,3)4/h5-7H,8H2,1-4H3,(H,21,22)(H,19,20,23)
InChIKeyNFXPJEJEWHNVMT-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.87
Rot. Bonds4

About 2-[2-(2,2-dimethylpropanoylamino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid

2-[2-(2,2-dimethylpropanoylamino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 97035856) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropanoylamino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropanoylamino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID97035856
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name2-[2-(2,2-dimethylpropanoylamino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1cc(-c2nc(NC(=O)C(C)(C)C)sc2CC(=O)O)ccc1F
InChIInChI=1S/C17H19FN2O3S/c1-9-7-10(5-6-11(9)18)14-12(8-13(21)22)24-16(19-14)20-15(23)17(2,3)4/h5-7H,8H2,1-4H3,(H,21,22)(H,19,20,23)
InChIKeyNFXPJEJEWHNVMT-UHFFFAOYSA-N
XLogP3.87
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylpropanoylamino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(2,2-dimethylpropanoylamino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid (CID 97035856) is 2-[2-(2,2-dimethylpropanoylamino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylpropanoylamino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2,2-dimethylpropanoylamino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid is Cc1cc(-c2nc(NC(=O)C(C)(C)C)sc2CC(=O)O)ccc1F.
What is the InChIKey of 2-[2-(2,2-dimethylpropanoylamino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is NFXPJEJEWHNVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c1-9-7-10(5-6-11(9)18)14-12(8-13(21)22)24-16(19-14)20-15(23)17(2,3)4/h5-7H,8H2,1-4H3,(H,21,22)(H,19,20,23).
What are the key properties of 2-[2-(2,2-dimethylpropanoylamino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-(2,2-dimethylpropanoylamino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 350.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropanoylamino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 97035856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).