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

C13H13FN2O2S — CID 21439995

IUPAC2-[2-(4-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1c(CC(=O)O)s/c(=N\c2ccc(F)cc2)n1C
InChIInChI=1S/C13H13FN2O2S/c1-8-11(7-12(17)18)19-13(16(8)2)15-10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3,(H,17,18)/b15-13-
InChIKeySTARRJFWDZSZFN-SQFISAMPSA-N
MW280.32 g/mol
LogP2.39
Rot. Bonds3

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

2-[2-(4-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 21439995) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]acetic acid
PubChem CID21439995
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-[2-(4-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1c(CC(=O)O)s/c(=N\c2ccc(F)cc2)n1C
InChIInChI=1S/C13H13FN2O2S/c1-8-11(7-12(17)18)19-13(16(8)2)15-10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3,(H,17,18)/b15-13-
InChIKeySTARRJFWDZSZFN-SQFISAMPSA-N
XLogP2.39
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]acetic acid (CID 21439995) is 2-[2-(4-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]acetic acid is Cc1c(CC(=O)O)s/c(=N\c2ccc(F)cc2)n1C.
What is the InChIKey of 2-[2-(4-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is STARRJFWDZSZFN-SQFISAMPSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-8-11(7-12(17)18)19-13(16(8)2)15-10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3,(H,17,18)/b15-13-.
What are the key properties of 2-[2-(4-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]acetic acid?
2-[2-(4-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 280.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 21439995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).