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

C12H11FN2O2S — CID 115485203

IUPAC2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2ccc(C(=O)O)c(F)c2)cs1
InChIInChI=1S/C12H11FN2O2S/c1-7-15-9(6-18-7)5-14-8-2-3-10(12(16)17)11(13)4-8/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyLNYGVAQWIWYXQI-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.90
Rot. Bonds4

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

2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid (PubChem CID 115485203) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
PubChem CID115485203
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2ccc(C(=O)O)c(F)c2)cs1
InChIInChI=1S/C12H11FN2O2S/c1-7-15-9(6-18-7)5-14-8-2-3-10(12(16)17)11(13)4-8/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyLNYGVAQWIWYXQI-UHFFFAOYSA-N
XLogP2.90
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114140022
N-[2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]acetamide
CID 54862658
4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43139161
2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
CID 115485406
4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 115485490
2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
CID 113319755
2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 55152436
2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 103791446
2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 113319749
1-(2-fluoro-4-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114979454
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-difluoroaniline
CID 115694591
3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43736143

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid (CID 115485203) is 2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid is Cc1nc(CNc2ccc(C(=O)O)c(F)c2)cs1.
What is the InChIKey of 2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
The InChIKey is LNYGVAQWIWYXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-7-15-9(6-18-7)5-14-8-2-3-10(12(16)17)11(13)4-8/h2-4,6,14H,5H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 115485203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).