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

C14H16N2O3S — CID 103243274

IUPAC3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid
SMILESCc1ncc(CNCCOc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C14H16N2O3S/c1-10-16-9-13(20-10)8-15-5-6-19-12-4-2-3-11(7-12)14(17)18/h2-4,7,9,15H,5-6,8H2,1H3,(H,17,18)
InChIKeyJSNOJDSSKVQHOI-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.32
Rot. Bonds7

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

3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid (PubChem CID 103243274) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid
PubChem CID103243274
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid
SMILESCc1ncc(CNCCOc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C14H16N2O3S/c1-10-16-9-13(20-10)8-15-5-6-19-12-4-2-3-11(7-12)14(17)18/h2-4,7,9,15H,5-6,8H2,1H3,(H,17,18)
InChIKeyJSNOJDSSKVQHOI-UHFFFAOYSA-N
XLogP2.32
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzoic acid
CID 63019403
3-(2-methoxyethoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 86835966
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid
CID 103236276
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid
CID 103243232
3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid
CID 103258996
3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid
CID 103263529
3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid
CID 106419734
3-(3-aminophenoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 61282739
3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid
CID 103239963
3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid
CID 103263163

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid (CID 103243274) is 3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid is Cc1ncc(CNCCOc2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid?
The InChIKey is JSNOJDSSKVQHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-10-16-9-13(20-10)8-15-5-6-19-12-4-2-3-11(7-12)14(17)18/h2-4,7,9,15H,5-6,8H2,1H3,(H,17,18).
What are the key properties of 3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid?
3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid is sourced from PubChem (CID 103243274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).