3-(6-ethyl-3-oxo-5-phenyl-1,4-thiazin-4-yl)propanoic acid

C15H17NO3S — CID 82058263

IUPAC3-(6-ethyl-3-oxo-5-phenyl-1,4-thiazin-4-yl)propanoic acid
SMILESCCC1=C(c2ccccc2)N(CCC(=O)O)C(=O)CS1
InChIInChI=1S/C15H17NO3S/c1-2-12-15(11-6-4-3-5-7-11)16(9-8-14(18)19)13(17)10-20-12/h3-7H,2,8-10H2,1H3,(H,18,19)
InChIKeyZUQZITRTJOXVBM-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.82
Rot. Bonds5

About 3-(6-ethyl-3-oxo-5-phenyl-1,4-thiazin-4-yl)propanoic acid

3-(6-ethyl-3-oxo-5-phenyl-1,4-thiazin-4-yl)propanoic acid (PubChem CID 82058263) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-(6-ethyl-3-oxo-5-phenyl-1,4-thiazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-ethyl-3-oxo-5-phenyl-1,4-thiazin-4-yl)propanoic acid
PubChem CID82058263
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-(6-ethyl-3-oxo-5-phenyl-1,4-thiazin-4-yl)propanoic acid
SMILESCCC1=C(c2ccccc2)N(CCC(=O)O)C(=O)CS1
InChIInChI=1S/C15H17NO3S/c1-2-12-15(11-6-4-3-5-7-11)16(9-8-14(18)19)13(17)10-20-12/h3-7H,2,8-10H2,1H3,(H,18,19)
InChIKeyZUQZITRTJOXVBM-UHFFFAOYSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.82
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-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid
CID 119232485
4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid
CID 53212616
3-[3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]propanoic acid
CID 82058279
7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid
CID 119227237
N-(2-ethylphenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9192811
2-[6-methyl-3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]acetic acid
CID 82058251
3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid
CID 10849046
(2E)-3-ethyl-2-[(Z)-1-(4-phenylphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 6342991
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922833
3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84633049
3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid
CID 159459878

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethyl-3-oxo-5-phenyl-1,4-thiazin-4-yl)propanoic acid?
The IUPAC name of 3-(6-ethyl-3-oxo-5-phenyl-1,4-thiazin-4-yl)propanoic acid (CID 82058263) is 3-(6-ethyl-3-oxo-5-phenyl-1,4-thiazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(6-ethyl-3-oxo-5-phenyl-1,4-thiazin-4-yl)propanoic acid?
The canonical SMILES for 3-(6-ethyl-3-oxo-5-phenyl-1,4-thiazin-4-yl)propanoic acid is CCC1=C(c2ccccc2)N(CCC(=O)O)C(=O)CS1.
What is the InChIKey of 3-(6-ethyl-3-oxo-5-phenyl-1,4-thiazin-4-yl)propanoic acid?
The InChIKey is ZUQZITRTJOXVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-2-12-15(11-6-4-3-5-7-11)16(9-8-14(18)19)13(17)10-20-12/h3-7H,2,8-10H2,1H3,(H,18,19).
What are the key properties of 3-(6-ethyl-3-oxo-5-phenyl-1,4-thiazin-4-yl)propanoic acid?
3-(6-ethyl-3-oxo-5-phenyl-1,4-thiazin-4-yl)propanoic acid has a molecular weight of 291.37 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethyl-3-oxo-5-phenyl-1,4-thiazin-4-yl)propanoic acid is sourced from PubChem (CID 82058263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).