2-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetic acid

C12H13FN2O2S — CID 70635625

IUPAC2-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetic acid
SMILESCN1/C(=N/c2ccc(F)cc2)SCC1CC(=O)O
InChIInChI=1S/C12H13FN2O2S/c1-15-10(6-11(16)17)7-18-12(15)14-9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3,(H,16,17)/b14-12-
InChIKeyBJPWUTFMSJHZNL-OWBHPGMISA-N
MW268.31 g/mol
LogP2.34
Rot. Bonds3

About 2-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetic acid

2-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetic acid (PubChem CID 70635625) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetic acid
PubChem CID70635625
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name2-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetic acid
SMILESCN1/C(=N/c2ccc(F)cc2)SCC1CC(=O)O
InChIInChI=1S/C12H13FN2O2S/c1-15-10(6-11(16)17)7-18-12(15)14-9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3,(H,16,17)/b14-12-
InChIKeyBJPWUTFMSJHZNL-OWBHPGMISA-N
XLogP2.34
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetic acid (CID 70635625) is 2-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetic acid is CN1/C(=N/c2ccc(F)cc2)SCC1CC(=O)O.
What is the InChIKey of 2-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetic acid?
The InChIKey is BJPWUTFMSJHZNL-OWBHPGMISA-N. The full InChI is InChI=1S/C12H13FN2O2S/c1-15-10(6-11(16)17)7-18-12(15)14-9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3,(H,16,17)/b14-12-.
What are the key properties of 2-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetic acid?
2-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetic acid has a molecular weight of 268.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetic acid is sourced from PubChem (CID 70635625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).