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

C16H19NO3S — CID 82058279

IUPAC3-[3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]propanoic acid
SMILESCC(C)c1ccc(C2=CSCC(=O)N2CCC(=O)O)cc1
InChIInChI=1S/C16H19NO3S/c1-11(2)12-3-5-13(6-4-12)14-9-21-10-15(18)17(14)8-7-16(19)20/h3-6,9,11H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyRALNKBGWAPSCFM-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.16
Rot. Bonds5

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

3-[3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]propanoic acid (PubChem CID 82058279) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]propanoic acid
PubChem CID82058279
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-[3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]propanoic acid
SMILESCC(C)c1ccc(C2=CSCC(=O)N2CCC(=O)O)cc1
InChIInChI=1S/C16H19NO3S/c1-11(2)12-3-5-13(6-4-12)14-9-21-10-15(18)17(14)8-7-16(19)20/h3-6,9,11H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyRALNKBGWAPSCFM-UHFFFAOYSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]propanoic acid?
The IUPAC name of 3-[3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]propanoic acid (CID 82058279) is 3-[3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]propanoic acid?
The canonical SMILES for 3-[3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]propanoic acid is CC(C)c1ccc(C2=CSCC(=O)N2CCC(=O)O)cc1.
What is the InChIKey of 3-[3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]propanoic acid?
The InChIKey is RALNKBGWAPSCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11(2)12-3-5-13(6-4-12)14-9-21-10-15(18)17(14)8-7-16(19)20/h3-6,9,11H,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]propanoic acid?
3-[3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]propanoic acid has a molecular weight of 305.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]propanoic acid is sourced from PubChem (CID 82058279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).