2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid

C17H15NO3S — CID 94760695

IUPAC2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCCOc2cccc3ccccc23)n1
InChIInChI=1S/C17H15NO3S/c19-17(20)14-11-22-16(18-14)9-4-10-21-15-8-3-6-12-5-1-2-7-13(12)15/h1-3,5-8,11H,4,9-10H2,(H,19,20)
InChIKeyVDJATKCBMKWJPH-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.01
Rot. Bonds6

About 2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid

2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 94760695) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid
PubChem CID94760695
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCCOc2cccc3ccccc23)n1
InChIInChI=1S/C17H15NO3S/c19-17(20)14-11-22-16(18-14)9-4-10-21-15-8-3-6-12-5-1-2-7-13(12)15/h1-3,5-8,11H,4,9-10H2,(H,19,20)
InChIKeyVDJATKCBMKWJPH-UHFFFAOYSA-N
XLogP4.01
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 94760687
4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole
CID 43138117
4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid
CID 82154141
2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054904
2-[3-(2-phenylmethoxyphenyl)propyl]-1,3-thiazole-4-carboxylic acid
CID 18973803
2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054905
7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
CID 71545996
bis(2-naphthalen-1-yloxyethyl) carbonate
CID 57035339
5-(naphthalen-1-yloxymethyl)pyridine-2-carboxylic acid
CID 118428749
2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 117187055
2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid
CID 22687267
1-[2-[2-(2-ethylphenoxy)ethyl]-1,3-thiazol-4-yl]ethanone
CID 82516467

Frequently Asked Questions

What is the IUPAC name of 2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid (CID 94760695) is 2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CCCOc2cccc3ccccc23)n1.
What is the InChIKey of 2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is VDJATKCBMKWJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c19-17(20)14-11-22-16(18-14)9-4-10-21-15-8-3-6-12-5-1-2-7-13(12)15/h1-3,5-8,11H,4,9-10H2,(H,19,20).
What are the key properties of 2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid?
2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 94760695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).