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

C15H18N2O3S — CID 103263529

IUPAC3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid
SMILESCc1cnc(C(C)NCCOc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C15H18N2O3S/c1-10-9-17-14(21-10)11(2)16-6-7-20-13-5-3-4-12(8-13)15(18)19/h3-5,8-9,11,16H,6-7H2,1-2H3,(H,18,19)
InChIKeyFKCBGBAJOFBDSE-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.88
Rot. Bonds7

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

3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid (PubChem CID 103263529) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid
PubChem CID103263529
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid
SMILESCc1cnc(C(C)NCCOc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C15H18N2O3S/c1-10-9-17-14(21-10)11(2)16-6-7-20-13-5-3-4-12(8-13)15(18)19/h3-5,8-9,11,16H,6-7H2,1-2H3,(H,18,19)
InChIKeyFKCBGBAJOFBDSE-UHFFFAOYSA-N
XLogP2.88
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.88
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

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3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid
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3-[2-(1-thiophen-2-ylpropan-2-ylamino)ethoxy]benzoic acid
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3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid
CID 106231864
3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid
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3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid
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3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid (CID 103263529) is 3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid is Cc1cnc(C(C)NCCOc2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid?
The InChIKey is FKCBGBAJOFBDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10-9-17-14(21-10)11(2)16-6-7-20-13-5-3-4-12(8-13)15(18)19/h3-5,8-9,11,16H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid?
3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid is sourced from PubChem (CID 103263529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).