2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid

C14H15NO3S — CID 82054904

IUPAC2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cccc(OCCCc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C14H15NO3S/c1-10-4-2-5-11(8-10)18-7-3-6-13-15-12(9-19-13)14(16)17/h2,4-5,8-9H,3,6-7H2,1H3,(H,16,17)
InChIKeyWADNDOLZKWDREB-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.16
Rot. Bonds6

About 2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid

2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 82054904) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID82054904
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cccc(OCCCc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C14H15NO3S/c1-10-4-2-5-11(8-10)18-7-3-6-13-15-12(9-19-13)14(16)17/h2,4-5,8-9H,3,6-7H2,1H3,(H,16,17)
InChIKeyWADNDOLZKWDREB-UHFFFAOYSA-N
XLogP3.16
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.16
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-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole
CID 43320168
2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054905
1-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 82295832
2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 94760687
2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 94760695
2-[(3-hydroxyphenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117187072
2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid
CID 94760699
2-[[(3-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380639
[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 24712422
3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid
CID 55201757
2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid
CID 39197754
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid (CID 82054904) is 2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid is Cc1cccc(OCCCc2nc(C(=O)O)cs2)c1.
What is the InChIKey of 2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WADNDOLZKWDREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-10-4-2-5-11(8-10)18-7-3-6-13-15-12(9-19-13)14(16)17/h2,4-5,8-9H,3,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82054904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).