3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid

C16H19NO3S — CID 82154423

IUPAC3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid
SMILESCc1ccc(OCCc2nc(C)c(CCC(=O)O)s2)cc1
InChIInChI=1S/C16H19NO3S/c1-11-3-5-13(6-4-11)20-10-9-15-17-12(2)14(21-15)7-8-16(18)19/h3-6H,7-10H2,1-2H3,(H,18,19)
InChIKeyQRSBWULVUFMTDV-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.40
Rot. Bonds7

About 3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid

3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82154423) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID82154423
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid
SMILESCc1ccc(OCCc2nc(C)c(CCC(=O)O)s2)cc1
InChIInChI=1S/C16H19NO3S/c1-11-3-5-13(6-4-11)20-10-9-15-17-12(2)14(21-15)7-8-16(18)19/h3-6H,7-10H2,1-2H3,(H,18,19)
InChIKeyQRSBWULVUFMTDV-UHFFFAOYSA-N
XLogP3.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82154428
3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94760768
2-[4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazol-5-yl]acetic acid
CID 82154417
2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154144
3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94761129
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 94760737
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
2-[2-[2-(2-ethoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 94760749
N-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]methyl]-2-(4-methylphenoxy)acetamide
CID 110645408
(E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82426892
3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82155080

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid (CID 82154423) is 3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid is Cc1ccc(OCCc2nc(C)c(CCC(=O)O)s2)cc1.
What is the InChIKey of 3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is QRSBWULVUFMTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11-3-5-13(6-4-11)20-10-9-15-17-12(2)14(21-15)7-8-16(18)19/h3-6H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid?
3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 305.40 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82154423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).