2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

C17H21NO3S — CID 94760737

IUPAC2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1ccc(OCCCc2nc(C)c(CC(=O)O)s2)cc1C
InChIInChI=1S/C17H21NO3S/c1-11-6-7-14(9-12(11)2)21-8-4-5-16-18-13(3)15(22-16)10-17(19)20/h6-7,9H,4-5,8,10H2,1-3H3,(H,19,20)
InChIKeyYAFVAPVZYKHUKS-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.71
Rot. Bonds7

About 2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 94760737) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID94760737
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1ccc(OCCCc2nc(C)c(CC(=O)O)s2)cc1C
InChIInChI=1S/C17H21NO3S/c1-11-6-7-14(9-12(11)2)21-8-4-5-16-18-13(3)15(22-16)10-17(19)20/h6-7,9H,4-5,8,10H2,1-3H3,(H,19,20)
InChIKeyYAFVAPVZYKHUKS-UHFFFAOYSA-N
XLogP3.71
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 94760737) is 2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1ccc(OCCCc2nc(C)c(CC(=O)O)s2)cc1C.
What is the InChIKey of 2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is YAFVAPVZYKHUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-11-6-7-14(9-12(11)2)21-8-4-5-16-18-13(3)15(22-16)10-17(19)20/h6-7,9H,4-5,8,10H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 319.43 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 94760737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).