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

C12H10F2N2O2S — CID 63185095

IUPAC3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
SMILESCc1csc(CNc2c(F)cc(C(=O)O)cc2F)n1
InChIInChI=1S/C12H10F2N2O2S/c1-6-5-19-10(16-6)4-15-11-8(13)2-7(12(17)18)3-9(11)14/h2-3,5,15H,4H2,1H3,(H,17,18)
InChIKeyRBTVGNBFKKJZMN-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.04
Rot. Bonds4

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

3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid (PubChem CID 63185095) has the molecular formula C12H10F2N2O2S and a molecular weight of 284.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
PubChem CID63185095
Molecular FormulaC12H10F2N2O2S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
SMILESCc1csc(CNc2c(F)cc(C(=O)O)cc2F)n1
InChIInChI=1S/C12H10F2N2O2S/c1-6-5-19-10(16-6)4-15-11-8(13)2-7(12(17)18)3-9(11)14/h2-3,5,15H,4H2,1H3,(H,17,18)
InChIKeyRBTVGNBFKKJZMN-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-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 79177671
4-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 61044081
2,3,4,5,6-pentafluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 60706687
6-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-4-carboxylic acid
CID 107553402
3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106034765
5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 62516219
3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid
CID 81497746
3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid
CID 62934592
5-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]furan-3-carboxylic acid
CID 104608743
4,6-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-2-amine
CID 60733825
3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 64700096
4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 114907279

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid (CID 63185095) is 3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid is Cc1csc(CNc2c(F)cc(C(=O)O)cc2F)n1.
What is the InChIKey of 3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
The InChIKey is RBTVGNBFKKJZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S/c1-6-5-19-10(16-6)4-15-11-8(13)2-7(12(17)18)3-9(11)14/h2-3,5,15H,4H2,1H3,(H,17,18).
What are the key properties of 3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-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 3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 63185095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).