2-[(4-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid

C12H11FN2O2S — CID 62754337

IUPAC2-[(4-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
SMILESCN(Cc1ccc(F)cc1)c1ncc(C(=O)O)s1
InChIInChI=1S/C12H11FN2O2S/c1-15(7-8-2-4-9(13)5-3-8)12-14-6-10(18-12)11(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyPYUJOSAXUOBGMI-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.62
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid

2-[(4-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 62754337) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID62754337
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name2-[(4-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
SMILESCN(Cc1ccc(F)cc1)c1ncc(C(=O)O)s1
InChIInChI=1S/C12H11FN2O2S/c1-15(7-8-2-4-9(13)5-3-8)12-14-6-10(18-12)11(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyPYUJOSAXUOBGMI-UHFFFAOYSA-N
XLogP2.62
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid (CID 62754337) is 2-[(4-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid is CN(Cc1ccc(F)cc1)c1ncc(C(=O)O)s1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is PYUJOSAXUOBGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-15(7-8-2-4-9(13)5-3-8)12-14-6-10(18-12)11(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 2-[(4-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid?
2-[(4-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62754337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).