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

C11H9FN2O2S — CID 80571876

IUPAC2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCc2cccc(F)c2)s1
InChIInChI=1S/C11H9FN2O2S/c12-8-3-1-2-7(4-8)5-13-11-14-6-9(17-11)10(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKeyDJRVWIDDGBVAKL-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.59
Rot. Bonds4

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

2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80571876) has the molecular formula C11H9FN2O2S and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID80571876
Molecular FormulaC11H9FN2O2S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Name2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCc2cccc(F)c2)s1
InChIInChI=1S/C11H9FN2O2S/c12-8-3-1-2-7(4-8)5-13-11-14-6-9(17-11)10(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKeyDJRVWIDDGBVAKL-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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Related Compounds

2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571600
2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid
CID 80572360
2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571494
2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571425
2-[[6-(benzylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 141349337
2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid
CID 80571029
3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid
CID 142615598
4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid
CID 19624713
2-fluoro-6-[(3-fluorophenyl)methylamino]benzoic acid
CID 79522747
1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 126601240
5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 43362608
[2-[(3-methylphenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 142615581

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid (CID 80571876) is 2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(NCc2cccc(F)c2)s1.
What is the InChIKey of 2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is DJRVWIDDGBVAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S/c12-8-3-1-2-7(4-8)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-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
2-[(3-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-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80571876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).