3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid

C15H17NO3S — CID 82058283

IUPAC3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid
SMILESCc1ccc(C2=CSCC(=O)N2CCC(=O)O)c(C)c1
InChIInChI=1S/C15H17NO3S/c1-10-3-4-12(11(2)7-10)13-8-20-9-14(17)16(13)6-5-15(18)19/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,19)
InChIKeyRPJGDVVYFLAHCF-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.65
Rot. Bonds4

About 3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid

3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid (PubChem CID 82058283) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid
PubChem CID82058283
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid
SMILESCc1ccc(C2=CSCC(=O)N2CCC(=O)O)c(C)c1
InChIInChI=1S/C15H17NO3S/c1-10-3-4-12(11(2)7-10)13-8-20-9-14(17)16(13)6-5-15(18)19/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,19)
InChIKeyRPJGDVVYFLAHCF-UHFFFAOYSA-N
XLogP2.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-methyl-3-oxo-1,4-thiazin-4-yl)propanoic acid
CID 82058290
3-[3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]propanoic acid
CID 82058279
3-[4-(2,4-dimethylphenyl)-2-methylimidazol-1-yl]propanoic acid
CID 82300508
3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 51566677
2-[6-(2,4-dimethylphenyl)-1-methyl-2-oxo-3-pyridinyl]acetic acid
CID 82520331
5-(2,4-dimethylphenyl)-1-methylpyrrole-2-carboxylic acid
CID 43671773
2-[5-(4-methylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid
CID 82058314
ethyl 2-(3-oxo-5-phenyl-1,4-thiazin-4-yl)acetate
CID 56766415
3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid
CID 23907857
3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 61146875
4-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896429
3-(7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propanoic acid
CID 82046742

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid?
The IUPAC name of 3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid (CID 82058283) is 3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid?
The canonical SMILES for 3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid is Cc1ccc(C2=CSCC(=O)N2CCC(=O)O)c(C)c1.
What is the InChIKey of 3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid?
The InChIKey is RPJGDVVYFLAHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-10-3-4-12(11(2)7-10)13-8-20-9-14(17)16(13)6-5-15(18)19/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid?
3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid has a molecular weight of 291.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid is sourced from PubChem (CID 82058283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).