2-[(2-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid

C11H9FN2O2S — CID 80572242

IUPAC2-[(2-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCc2ccccc2F)s1
InChIInChI=1S/C11H9FN2O2S/c12-8-4-2-1-3-7(8)5-13-11-14-6-9(17-11)10(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKeyBODYSCMZHCOFMD-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.59
Rot. Bonds4

About 2-[(2-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid

2-[(2-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80572242) has the molecular formula C11H9FN2O2S and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID80572242
Molecular FormulaC11H9FN2O2S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Name2-[(2-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCc2ccccc2F)s1
InChIInChI=1S/C11H9FN2O2S/c12-8-4-2-1-3-7(8)5-13-11-14-6-9(17-11)10(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKeyBODYSCMZHCOFMD-UHFFFAOYSA-N
XLogP2.59
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid (CID 80572242) is 2-[(2-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(NCc2ccccc2F)s1.
What is the InChIKey of 2-[(2-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is BODYSCMZHCOFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S/c12-8-4-2-1-3-7(8)5-13-11-14-6-9(17-11)10(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16).
What are the key properties of 2-[(2-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
2-[(2-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80572242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).