2,4-difluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid

C12H10F2N2O2S — CID 54868608

IUPAC2,4-difluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESCc1ncc(CNc2cc(C(=O)O)c(F)cc2F)s1
InChIInChI=1S/C12H10F2N2O2S/c1-6-15-4-7(19-6)5-16-11-2-8(12(17)18)9(13)3-10(11)14/h2-4,16H,5H2,1H3,(H,17,18)
InChIKeyWJQGUPXXOOQFOU-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.04
Rot. Bonds4

About 2,4-difluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid

2,4-difluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid (PubChem CID 54868608) has the molecular formula C12H10F2N2O2S and a molecular weight of 284.29 g/mol. Its IUPAC name is 2,4-difluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
PubChem CID54868608
Molecular FormulaC12H10F2N2O2S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name2,4-difluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESCc1ncc(CNc2cc(C(=O)O)c(F)cc2F)s1
InChIInChI=1S/C12H10F2N2O2S/c1-6-15-4-7(19-6)5-16-11-2-8(12(17)18)9(13)3-10(11)14/h2-4,16H,5H2,1H3,(H,17,18)
InChIKeyWJQGUPXXOOQFOU-UHFFFAOYSA-N
XLogP3.04
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-Methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid
CID 171782835
3-[(1,3-Thiazol-2-yl)amino]benzoic acid
CID 43358936
3-(((4-Methyl-1,3-thiazol-2-yl)methyl)amino)benzoic acid
CID 82539202
3-Fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid
CID 171344204
US12384753, Example 17
CID 166377551
3-[[2-Fluoro-4-(trifluoromethyl)benzoyl]amino]-4-[5-(5-propan-2-yl-1,3-thiazol-2-yl)pentylsulfamoyl]benzoic acid
CID 20085657
4-Fluoro-3-{[2-(pyridin-2-ylamino)-thiazol-5-ylmethyl]-amino}-benzoic acid
CID 22019056
2-(4-Fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid
CID 139804665
3-[[2-(4-Fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid
CID 167476202
3-Aminobenzamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 174733955
3-Fluoro-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]benzoic acid
CID 176129023
2-Fluoro-4-methyl-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 176306511

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
The IUPAC name of 2,4-difluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid (CID 54868608) is 2,4-difluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
The canonical SMILES for 2,4-difluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid is Cc1ncc(CNc2cc(C(=O)O)c(F)cc2F)s1.
What is the InChIKey of 2,4-difluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
The InChIKey is WJQGUPXXOOQFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S/c1-6-15-4-7(19-6)5-16-11-2-8(12(17)18)9(13)3-10(11)14/h2-4,16H,5H2,1H3,(H,17,18).
What are the key properties of 2,4-difluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
2,4-difluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid has a molecular weight of 284.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid is sourced from PubChem (CID 54868608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).