3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylpropanoic acid

C13H13FN2O4S2 — CID 166380098

IUPAC3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylpropanoic acid
SMILESCC(CNS(=O)(=O)c1cnc(-c2ccc(F)cc2)s1)C(=O)O
InChIInChI=1S/C13H13FN2O4S2/c1-8(13(17)18)6-16-22(19,20)11-7-15-12(21-11)9-2-4-10(14)5-3-9/h2-5,7-8,16H,6H2,1H3,(H,17,18)
InChIKeyLVOBWIKYORIIBO-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.95
Rot. Bonds6

About 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylpropanoic acid

3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylpropanoic acid (PubChem CID 166380098) has the molecular formula C13H13FN2O4S2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylpropanoic acid
PubChem CID166380098
Molecular FormulaC13H13FN2O4S2
Molecular Weight344.39 g/mol
Exact Mass344.03
IUPAC Name3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylpropanoic acid
SMILESCC(CNS(=O)(=O)c1cnc(-c2ccc(F)cc2)s1)C(=O)O
InChIInChI=1S/C13H13FN2O4S2/c1-8(13(17)18)6-16-22(19,20)11-7-15-12(21-11)9-2-4-10(14)5-3-9/h2-5,7-8,16H,6H2,1H3,(H,17,18)
InChIKeyLVOBWIKYORIIBO-UHFFFAOYSA-N
XLogP1.95
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-1,3-thiazole-5-sulfonamide
CID 167475514
2-fluoro-N'-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonyl]benzohydrazide
CID 166380102
5-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-1-methylpyrazole-3-carboxylic acid
CID 167476265
3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167476005
3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid
CID 43538395
3-[(5-cyanothiophen-2-yl)sulfonylamino]-2-methylpropanoic acid
CID 106265542
3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674645
4-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]pentanoic acid
CID 103414340
1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]ethanol
CID 62651773
methyl 2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 57362704
N-(4-cyano-2-methoxyphenyl)-2-(4-fluorophenyl)-1,3-thiazole-5-sulfonamide
CID 167476347
2-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 54094069

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylpropanoic acid (CID 166380098) is 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylpropanoic acid is CC(CNS(=O)(=O)c1cnc(-c2ccc(F)cc2)s1)C(=O)O.
What is the InChIKey of 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylpropanoic acid?
The InChIKey is LVOBWIKYORIIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S2/c1-8(13(17)18)6-16-22(19,20)11-7-15-12(21-11)9-2-4-10(14)5-3-9/h2-5,7-8,16H,6H2,1H3,(H,17,18).
What are the key properties of 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylpropanoic acid?
3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylpropanoic acid has a molecular weight of 344.39 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 166380098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).