4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid

C18H17NO3S — CID 82154141

IUPAC4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CCCOc2cccc3ccccc23)sc1C(=O)O
InChIInChI=1S/C18H17NO3S/c1-12-17(18(20)21)23-16(19-12)10-5-11-22-15-9-4-7-13-6-2-3-8-14(13)15/h2-4,6-9H,5,10-11H2,1H3,(H,20,21)
InChIKeyANYBIKGKGUFKCL-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.31
Rot. Bonds6

About 4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid

4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82154141) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82154141
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CCCOc2cccc3ccccc23)sc1C(=O)O
InChIInChI=1S/C18H17NO3S/c1-12-17(18(20)21)23-16(19-12)10-5-11-22-15-9-4-7-13-6-2-3-8-14(13)15/h2-4,6-9H,5,10-11H2,1H3,(H,20,21)
InChIKeyANYBIKGKGUFKCL-UHFFFAOYSA-N
XLogP4.31
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874792
4-methyl-2-[2-(2-phenylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874789
2-[3-(3-fluorophenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154126
2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 94760695
4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazole-5-carboxylic acid
CID 94760593
2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154135
7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
CID 71545996
4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid
CID 94760604
2-[(2-methoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 53263581
2-[(2-ethoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980798
2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154144
6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
CID 71545994

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid (CID 82154141) is 4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid is Cc1nc(CCCOc2cccc3ccccc23)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ANYBIKGKGUFKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-12-17(18(20)21)23-16(19-12)10-5-11-22-15-9-4-7-13-6-2-3-8-14(13)15/h2-4,6-9H,5,10-11H2,1H3,(H,20,21).
What are the key properties of 4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid?
4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 327.41 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82154141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).