2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid

C13H13FN2O2S — CID 79512320

IUPAC2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid
SMILESCc1ncsc1CN(C)c1cccc(F)c1C(=O)O
InChIInChI=1S/C13H13FN2O2S/c1-8-11(19-7-15-8)6-16(2)10-5-3-4-9(14)12(10)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyGQOFYBGEKGJZOX-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.93
Rot. Bonds4

About 2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid

2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid (PubChem CID 79512320) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid
PubChem CID79512320
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid
SMILESCc1ncsc1CN(C)c1cccc(F)c1C(=O)O
InChIInChI=1S/C13H13FN2O2S/c1-8-11(19-7-15-8)6-16(2)10-5-3-4-9(14)12(10)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyGQOFYBGEKGJZOX-UHFFFAOYSA-N
XLogP2.93
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.93
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-fluoro-6-hydroxy-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 104917513
1-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]phenyl]propan-1-one
CID 112677450
3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyridine-4-carboxylic acid
CID 114288707
3-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 63283837
2-fluoro-6-[furan-2-ylmethyl(methyl)amino]benzoic acid
CID 79522283
3-N-methyl-3-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridine-2,3-diamine
CID 104540410
2-(ethylaminomethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 63836968
3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 113459308
2-fluoro-6-[methyl(3,3,3-trifluoropropyl)amino]benzoic acid
CID 79512136
2-fluoro-6-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
CID 79522521
2-[2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]acetic acid
CID 115462913

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid (CID 79512320) is 2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid is Cc1ncsc1CN(C)c1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid?
The InChIKey is GQOFYBGEKGJZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-8-11(19-7-15-8)6-16(2)10-5-3-4-9(14)12(10)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid?
2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 79512320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).