2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid

C12H10F2N2O2S — CID 107935631

IUPAC2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
SMILESCN(Cc1cscn1)c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H10F2N2O2S/c1-16(4-7-5-19-6-15-7)9-3-2-8(12(17)18)10(13)11(9)14/h2-3,5-6H,4H2,1H3,(H,17,18)
InChIKeyYBEZTWZSSIOLAL-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.76
Rot. Bonds4

About 2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid

2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid (PubChem CID 107935631) has the molecular formula C12H10F2N2O2S and a molecular weight of 284.29 g/mol. Its IUPAC name is 2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
PubChem CID107935631
Molecular FormulaC12H10F2N2O2S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
SMILESCN(Cc1cscn1)c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H10F2N2O2S/c1-16(4-7-5-19-6-15-7)9-3-2-8(12(17)18)10(13)11(9)14/h2-3,5-6H,4H2,1H3,(H,17,18)
InChIKeyYBEZTWZSSIOLAL-UHFFFAOYSA-N
XLogP2.76
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
CID 79522285
2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
CID 104500473
6-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]pyridine-3-carboxylic acid
CID 55184898
6-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]pyridine-3-carboxylic acid
CID 62701330
2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid
CID 107935577
4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid
CID 107935744
2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid
CID 107796209
2-(aminomethyl)-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55012212
1-[5-fluoro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]phenyl]ethanol
CID 55013782
4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid
CID 54885489
1-(2-fluorophenyl)-2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethanone
CID 62052817
4-iodo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 91268064

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid (CID 107935631) is 2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid is CN(Cc1cscn1)c1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid?
The InChIKey is YBEZTWZSSIOLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S/c1-16(4-7-5-19-6-15-7)9-3-2-8(12(17)18)10(13)11(9)14/h2-3,5-6H,4H2,1H3,(H,17,18).
What are the key properties of 2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid?
2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid has a molecular weight of 284.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 107935631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).