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

C13H12FN3O3S — CID 107796209

IUPAC2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid
SMILESCN(Cc1cscn1)C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H12FN3O3S/c1-17(5-9-6-21-7-15-9)13(20)16-8-2-3-10(12(18)19)11(14)4-8/h2-4,6-7H,5H2,1H3,(H,16,20)(H,18,19)
InChIKeyQNGHMMHRPHHPSA-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.64
Rot. Bonds4

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

2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid (PubChem CID 107796209) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid
PubChem CID107796209
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid
SMILESCN(Cc1cscn1)C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H12FN3O3S/c1-17(5-9-6-21-7-15-9)13(20)16-8-2-3-10(12(18)19)11(14)4-8/h2-4,6-7H,5H2,1H3,(H,16,20)(H,18,19)
InChIKeyQNGHMMHRPHHPSA-UHFFFAOYSA-N
XLogP2.64
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 107796316
2-fluoro-4-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]benzoic acid
CID 107795694
2-fluoro-4-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 107796472
2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid
CID 107796340
3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]pyridine-2-carboxylic acid
CID 104743483
2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 107796357
2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid
CID 107796183
1-methyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-(1,3-thiazol-4-ylmethyl)urea
CID 86797483
2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
CID 107935631
4-fluoro-2-hydroxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 103829866
2-methyl-3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 62669220

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid (CID 107796209) is 2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid is CN(Cc1cscn1)C(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid?
The InChIKey is QNGHMMHRPHHPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-17(5-9-6-21-7-15-9)13(20)16-8-2-3-10(12(18)19)11(14)4-8/h2-4,6-7H,5H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid?
2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 107796209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).