4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid

C11H8BrFN2O2S — CID 107636661

IUPAC4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNc2cc(F)ccc2Br)cs1
InChIInChI=1S/C11H8BrFN2O2S/c12-8-2-1-6(13)3-9(8)14-4-7-5-18-10(15-7)11(16)17/h1-3,5,14H,4H2,(H,16,17)
InChIKeyHVGOFTNOBFMYQL-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.36
Rot. Bonds4

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

4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 107636661) has the molecular formula C11H8BrFN2O2S and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID107636661
Molecular FormulaC11H8BrFN2O2S
Molecular Weight331.17 g/mol
Exact Mass329.95
IUPAC Name4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNc2cc(F)ccc2Br)cs1
InChIInChI=1S/C11H8BrFN2O2S/c12-8-2-1-6(13)3-9(8)14-4-7-5-18-10(15-7)11(16)17/h1-3,5,14H,4H2,(H,16,17)
InChIKeyHVGOFTNOBFMYQL-UHFFFAOYSA-N
XLogP3.36
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103249586
4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103239529
4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103260899
4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233530
4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103232116
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103231331
4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103232147
4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103234962
3-(2-bromo-5-fluoroanilino)propanoic acid
CID 107635600
4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 65203970
4-[[2-(3,5-difluorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249016
4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103233204

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid (CID 107636661) is 4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CNc2cc(F)ccc2Br)cs1.
What is the InChIKey of 4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is HVGOFTNOBFMYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O2S/c12-8-2-1-6(13)3-9(8)14-4-7-5-18-10(15-7)11(16)17/h1-3,5,14H,4H2,(H,16,17).
What are the key properties of 4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 331.17 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 107636661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).