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

C15H17NO5S — CID 82027992

IUPAC3-[4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]propanoic acid
SMILESCOc1ccc(-c2c(C)sc(=O)n2CCC(=O)O)cc1OC
InChIInChI=1S/C15H17NO5S/c1-9-14(16(15(19)22-9)7-6-13(17)18)10-4-5-11(20-2)12(8-10)21-3/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyNWTDRVSIQVBAPX-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.38
Rot. Bonds6

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

3-[4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]propanoic acid (PubChem CID 82027992) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-[4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]propanoic acid
PubChem CID82027992
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name3-[4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]propanoic acid
SMILESCOc1ccc(-c2c(C)sc(=O)n2CCC(=O)O)cc1OC
InChIInChI=1S/C15H17NO5S/c1-9-14(16(15(19)22-9)7-6-13(17)18)10-4-5-11(20-2)12(8-10)21-3/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyNWTDRVSIQVBAPX-UHFFFAOYSA-N
XLogP2.38
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3,4-dimethoxyphenyl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 82027979
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2-[5-ethyl-4-(4-methoxy-3-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 92936564
3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
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3,4-dimethoxy-N-[4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide
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3-[4-(2,4-dimethoxyphenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 43286918
3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid
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2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 43286885
3-[3-(3,4-dimethoxyphenyl)-1-methoxycarbonylpyrazol-5-yl]propanoic acid
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3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid
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3-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]propanoic acid?
The IUPAC name of 3-[4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]propanoic acid (CID 82027992) is 3-[4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]propanoic acid is COc1ccc(-c2c(C)sc(=O)n2CCC(=O)O)cc1OC.
What is the InChIKey of 3-[4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]propanoic acid?
The InChIKey is NWTDRVSIQVBAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-9-14(16(15(19)22-9)7-6-13(17)18)10-4-5-11(20-2)12(8-10)21-3/h4-5,8H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 3-[4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]propanoic acid?
3-[4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]propanoic acid has a molecular weight of 323.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]propanoic acid is sourced from PubChem (CID 82027992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).