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

C14H15NO3S — CID 82058314

IUPAC2-[5-(4-methylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid
SMILESCc1ccc(C2=CSCC(=O)N2C(C)C(=O)O)cc1
InChIInChI=1S/C14H15NO3S/c1-9-3-5-11(6-4-9)12-7-19-8-13(16)15(12)10(2)14(17)18/h3-7,10H,8H2,1-2H3,(H,17,18)
InChIKeyDOTIWOHGHHTLIF-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.34
Rot. Bonds3

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

2-[5-(4-methylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid (PubChem CID 82058314) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid
PubChem CID82058314
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name2-[5-(4-methylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid
SMILESCc1ccc(C2=CSCC(=O)N2C(C)C(=O)O)cc1
InChIInChI=1S/C14H15NO3S/c1-9-3-5-11(6-4-9)12-7-19-8-13(16)15(12)10(2)14(17)18/h3-7,10H,8H2,1-2H3,(H,17,18)
InChIKeyDOTIWOHGHHTLIF-UHFFFAOYSA-N
XLogP2.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid?
The IUPAC name of 2-[5-(4-methylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid (CID 82058314) is 2-[5-(4-methylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid.
What is the SMILES notation for 2-[5-(4-methylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid?
The canonical SMILES for 2-[5-(4-methylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid is Cc1ccc(C2=CSCC(=O)N2C(C)C(=O)O)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid?
The InChIKey is DOTIWOHGHHTLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9-3-5-11(6-4-9)12-7-19-8-13(16)15(12)10(2)14(17)18/h3-7,10H,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[5-(4-methylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid?
2-[5-(4-methylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid has a molecular weight of 277.34 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid is sourced from PubChem (CID 82058314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).