3-[5,6-bis(ethenyl)-2,4-dihydro-1,3-thiazin-3-yl]-N-methyl-3-oxopropanamide;ethane

C14H22N2O2S — CID 143768522

IUPAC3-[5,6-bis(ethenyl)-2,4-dihydro-1,3-thiazin-3-yl]-N-methyl-3-oxopropanamide;ethane
SMILESC=CC1=C(C=C)SCN(C(=O)CC(=O)NC)C1.CC
InChIInChI=1S/C12H16N2O2S.C2H6/c1-4-9-7-14(8-17-10(9)5-2)12(16)6-11(15)13-3;1-2/h4-5H,1-2,6-8H2,3H3,(H,13,15);1-2H3
InChIKeyVUNKUVHRSFXGOU-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.31
Rot. Bonds4

About 3-[5,6-bis(ethenyl)-2,4-dihydro-1,3-thiazin-3-yl]-N-methyl-3-oxopropanamide;ethane

3-[5,6-bis(ethenyl)-2,4-dihydro-1,3-thiazin-3-yl]-N-methyl-3-oxopropanamide;ethane (PubChem CID 143768522) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-[5,6-bis(ethenyl)-2,4-dihydro-1,3-thiazin-3-yl]-N-methyl-3-oxopropanamide;ethane.

Molecular Properties

Compound Name3-[5,6-bis(ethenyl)-2,4-dihydro-1,3-thiazin-3-yl]-N-methyl-3-oxopropanamide;ethane
PubChem CID143768522
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-[5,6-bis(ethenyl)-2,4-dihydro-1,3-thiazin-3-yl]-N-methyl-3-oxopropanamide;ethane
SMILESC=CC1=C(C=C)SCN(C(=O)CC(=O)NC)C1.CC
InChIInChI=1S/C12H16N2O2S.C2H6/c1-4-9-7-14(8-17-10(9)5-2)12(16)6-11(15)13-3;1-2/h4-5H,1-2,6-8H2,3H3,(H,13,15);1-2H3
InChIKeyVUNKUVHRSFXGOU-UHFFFAOYSA-N
XLogP2.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-bis(ethenyl)-2,4-dihydro-1,3-thiazin-3-yl]-N-methyl-3-oxopropanamide;ethane?
The IUPAC name of 3-[5,6-bis(ethenyl)-2,4-dihydro-1,3-thiazin-3-yl]-N-methyl-3-oxopropanamide;ethane (CID 143768522) is 3-[5,6-bis(ethenyl)-2,4-dihydro-1,3-thiazin-3-yl]-N-methyl-3-oxopropanamide;ethane.
What is the SMILES notation for 3-[5,6-bis(ethenyl)-2,4-dihydro-1,3-thiazin-3-yl]-N-methyl-3-oxopropanamide;ethane?
The canonical SMILES for 3-[5,6-bis(ethenyl)-2,4-dihydro-1,3-thiazin-3-yl]-N-methyl-3-oxopropanamide;ethane is C=CC1=C(C=C)SCN(C(=O)CC(=O)NC)C1.CC.
What is the InChIKey of 3-[5,6-bis(ethenyl)-2,4-dihydro-1,3-thiazin-3-yl]-N-methyl-3-oxopropanamide;ethane?
The InChIKey is VUNKUVHRSFXGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S.C2H6/c1-4-9-7-14(8-17-10(9)5-2)12(16)6-11(15)13-3;1-2/h4-5H,1-2,6-8H2,3H3,(H,13,15);1-2H3.
What are the key properties of 3-[5,6-bis(ethenyl)-2,4-dihydro-1,3-thiazin-3-yl]-N-methyl-3-oxopropanamide;ethane?
3-[5,6-bis(ethenyl)-2,4-dihydro-1,3-thiazin-3-yl]-N-methyl-3-oxopropanamide;ethane has a molecular weight of 282.41 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-bis(ethenyl)-2,4-dihydro-1,3-thiazin-3-yl]-N-methyl-3-oxopropanamide;ethane is sourced from PubChem (CID 143768522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).