2-[2-(2-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid

C14H15FN2O2S — CID 54128563

IUPAC2-[2-(2-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1c(C(C)C(=O)O)s/c(=N/c2ccccc2F)n1C
InChIInChI=1S/C14H15FN2O2S/c1-8(13(18)19)12-9(2)17(3)14(20-12)16-11-7-5-4-6-10(11)15/h4-8H,1-3H3,(H,18,19)/b16-14+
InChIKeyNSRJCEKTVSQAKN-JQIJEIRASA-N
MW294.35 g/mol
LogP2.95
Rot. Bonds3

About 2-[2-(2-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid

2-[2-(2-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 54128563) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid
PubChem CID54128563
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name2-[2-(2-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1c(C(C)C(=O)O)s/c(=N/c2ccccc2F)n1C
InChIInChI=1S/C14H15FN2O2S/c1-8(13(18)19)12-9(2)17(3)14(20-12)16-11-7-5-4-6-10(11)15/h4-8H,1-3H3,(H,18,19)/b16-14+
InChIKeyNSRJCEKTVSQAKN-JQIJEIRASA-N
XLogP2.95
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 2-[2-(2-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid (CID 54128563) is 2-[2-(2-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-(2-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 2-[2-(2-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid is Cc1c(C(C)C(=O)O)s/c(=N/c2ccccc2F)n1C.
What is the InChIKey of 2-[2-(2-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is NSRJCEKTVSQAKN-JQIJEIRASA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-8(13(18)19)12-9(2)17(3)14(20-12)16-11-7-5-4-6-10(11)15/h4-8H,1-3H3,(H,18,19)/b16-14+.
What are the key properties of 2-[2-(2-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid?
2-[2-(2-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 54128563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).