4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid

C15H18N2O3S — CID 103253905

IUPAC4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid
SMILESCCC(NCCOc1ccc(C(=O)O)cc1)c1nccs1
InChIInChI=1S/C15H18N2O3S/c1-2-13(14-17-8-10-21-14)16-7-9-20-12-5-3-11(4-6-12)15(18)19/h3-6,8,10,13,16H,2,7,9H2,1H3,(H,18,19)
InChIKeyQSPSLBWMLKZHBJ-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.96
Rot. Bonds8

About 4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid

4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid (PubChem CID 103253905) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid
PubChem CID103253905
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid
SMILESCCC(NCCOc1ccc(C(=O)O)cc1)c1nccs1
InChIInChI=1S/C15H18N2O3S/c1-2-13(14-17-8-10-21-14)16-7-9-20-12-5-3-11(4-6-12)15(18)19/h3-6,8,10,13,16H,2,7,9H2,1H3,(H,18,19)
InChIKeyQSPSLBWMLKZHBJ-UHFFFAOYSA-N
XLogP2.96
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.96
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

2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 79624178
4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103253450
2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
CID 81282204
4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid
CID 103237002
5-amino-6-[1-(1,3-thiazol-2-yl)propylamino]pyridine-3-carboxylic acid
CID 81439783
4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid
CID 103263680
2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid
CID 82894965
2-methoxy-N-[(4-propoxyphenyl)-(1,3-thiazol-2-yl)methyl]ethanamine
CID 62540693
2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 82821210
tert-butyl N-[1-(1,3-thiazol-2-yl)propyl]carbamate
CID 64688740
2-[1-(1,3-thiazol-2-yl)propylamino]-1,3-thiazole-5-carboxylic acid
CID 80572399
2-amino-2-phenyl-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride
CID 120597101

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid (CID 103253905) is 4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid is CCC(NCCOc1ccc(C(=O)O)cc1)c1nccs1.
What is the InChIKey of 4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid?
The InChIKey is QSPSLBWMLKZHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-2-13(14-17-8-10-21-14)16-7-9-20-12-5-3-11(4-6-12)15(18)19/h3-6,8,10,13,16H,2,7,9H2,1H3,(H,18,19).
What are the key properties of 4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid?
4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid is sourced from PubChem (CID 103253905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).