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

C12H11FN2O2S — CID 54868486

IUPAC2-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESCc1ncc(CNc2ccc(F)c(C(=O)O)c2)s1
InChIInChI=1S/C12H11FN2O2S/c1-7-14-5-9(18-7)6-15-8-2-3-11(13)10(4-8)12(16)17/h2-5,15H,6H2,1H3,(H,16,17)
InChIKeyFEWWPYISEHCDAP-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.90
Rot. Bonds4

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

2-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid (PubChem CID 54868486) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
PubChem CID54868486
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name2-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESCc1ncc(CNc2ccc(F)c(C(=O)O)c2)s1
InChIInChI=1S/C12H11FN2O2S/c1-7-14-5-9(18-7)6-15-8-2-3-11(13)10(4-8)12(16)17/h2-5,15H,6H2,1H3,(H,16,17)
InChIKeyFEWWPYISEHCDAP-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

3-[(5-Bromo-1,3-thiazol-2-yl)amino]benzoic acid
CID 16068526
US20230271931, Example 147
CID 135150696
3-[(4-Methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid
CID 171782835
3-[(1,3-Thiazol-2-yl)amino]benzoic acid
CID 43358936
3-(((4-Methyl-1,3-thiazol-2-yl)methyl)amino)benzoic acid
CID 82539202
3-Fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid
CID 171344204
US12384753, Example 17
CID 166377551
3-[[2-Fluoro-4-(trifluoromethyl)benzoyl]amino]-4-[5-(5-propan-2-yl-1,3-thiazol-2-yl)pentylsulfamoyl]benzoic acid
CID 20085657
4-Fluoro-3-{[2-(pyridin-2-ylamino)-thiazol-5-ylmethyl]-amino}-benzoic acid
CID 22019056
2-(4-Fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid
CID 139804665
3-[[2-(4-Fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid
CID 167476202
2-Fluoro-6-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 171617972

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid (CID 54868486) is 2-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid is Cc1ncc(CNc2ccc(F)c(C(=O)O)c2)s1.
What is the InChIKey of 2-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
The InChIKey is FEWWPYISEHCDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-7-14-5-9(18-7)6-15-8-2-3-11(13)10(4-8)12(16)17/h2-5,15H,6H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
2-fluoro-5-[(2-methyl-1,3-thiazol-5-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-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid is sourced from PubChem (CID 54868486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).