5-benzyl-3-(2,4-dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one

C19H19NO3S — CID 66748856

IUPAC5-benzyl-3-(2,4-dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one
SMILESCOc1ccc(C2=NC(Cc3ccccc3)C(=O)SC2)c(OC)c1
InChIInChI=1S/C19H19NO3S/c1-22-14-8-9-15(18(11-14)23-2)17-12-24-19(21)16(20-17)10-13-6-4-3-5-7-13/h3-9,11,16H,10,12H2,1-2H3
InChIKeyAURFIZGEZDKBOC-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.38
Rot. Bonds5

About 5-benzyl-3-(2,4-dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one

5-benzyl-3-(2,4-dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one (PubChem CID 66748856) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 5-benzyl-3-(2,4-dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one.

Molecular Properties

Compound Name5-benzyl-3-(2,4-dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one
PubChem CID66748856
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name5-benzyl-3-(2,4-dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one
SMILESCOc1ccc(C2=NC(Cc3ccccc3)C(=O)SC2)c(OC)c1
InChIInChI=1S/C19H19NO3S/c1-22-14-8-9-15(18(11-14)23-2)17-12-24-19(21)16(20-17)10-13-6-4-3-5-7-13/h3-9,11,16H,10,12H2,1-2H3
InChIKeyAURFIZGEZDKBOC-UHFFFAOYSA-N
XLogP3.38
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(2,4-dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one?
The IUPAC name of 5-benzyl-3-(2,4-dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one (CID 66748856) is 5-benzyl-3-(2,4-dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one.
What is the SMILES notation for 5-benzyl-3-(2,4-dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one?
The canonical SMILES for 5-benzyl-3-(2,4-dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one is COc1ccc(C2=NC(Cc3ccccc3)C(=O)SC2)c(OC)c1.
What is the InChIKey of 5-benzyl-3-(2,4-dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one?
The InChIKey is AURFIZGEZDKBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-22-14-8-9-15(18(11-14)23-2)17-12-24-19(21)16(20-17)10-13-6-4-3-5-7-13/h3-9,11,16H,10,12H2,1-2H3.
What are the key properties of 5-benzyl-3-(2,4-dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one?
5-benzyl-3-(2,4-dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one has a molecular weight of 341.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(2,4-dimethoxyphenyl)-2,5-dihydro-1,4-thiazin-6-one is sourced from PubChem (CID 66748856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).