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

C12H11FN2O2S — CID 54868487

IUPAC4-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESCc1ncc(CNc2cc(C(=O)O)ccc2F)s1
InChIInChI=1S/C12H11FN2O2S/c1-7-14-5-9(18-7)6-15-11-4-8(12(16)17)2-3-10(11)13/h2-5,15H,6H2,1H3,(H,16,17)
InChIKeyKGUCFUXCTXXOHR-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.90
Rot. Bonds4

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

4-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid (PubChem CID 54868487) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
PubChem CID54868487
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name4-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESCc1ncc(CNc2cc(C(=O)O)ccc2F)s1
InChIInChI=1S/C12H11FN2O2S/c1-7-14-5-9(18-7)6-15-11-4-8(12(16)17)2-3-10(11)13/h2-5,15H,6H2,1H3,(H,16,17)
InChIKeyKGUCFUXCTXXOHR-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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid (CID 54868487) is 4-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid is Cc1ncc(CNc2cc(C(=O)O)ccc2F)s1.
What is the InChIKey of 4-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
The InChIKey is KGUCFUXCTXXOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-7-14-5-9(18-7)6-15-11-4-8(12(16)17)2-3-10(11)13/h2-5,15H,6H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
4-fluoro-3-[(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 4-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid is sourced from PubChem (CID 54868487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).