(5S)-3-(2,4-dimethoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,4-thiazin-6-one

C15H19NO3S — CID 66749596

IUPAC(5S)-3-(2,4-dimethoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,4-thiazin-6-one
SMILESCOc1ccc(C2=N[C@@H](C(C)C)C(=O)SC2)c(OC)c1
InChIInChI=1S/C15H19NO3S/c1-9(2)14-15(17)20-8-12(16-14)11-6-5-10(18-3)7-13(11)19-4/h5-7,9,14H,8H2,1-4H3/t14-/m0/s1
InChIKeyOAILECFPFMLMNN-AWEZNQCLSA-N
MW293.39 g/mol
LogP2.79
Rot. Bonds4

About (5S)-3-(2,4-dimethoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,4-thiazin-6-one

(5S)-3-(2,4-dimethoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,4-thiazin-6-one (PubChem CID 66749596) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (5S)-3-(2,4-dimethoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,4-thiazin-6-one.

Molecular Properties

Compound Name(5S)-3-(2,4-dimethoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,4-thiazin-6-one
PubChem CID66749596
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(5S)-3-(2,4-dimethoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,4-thiazin-6-one
SMILESCOc1ccc(C2=N[C@@H](C(C)C)C(=O)SC2)c(OC)c1
InChIInChI=1S/C15H19NO3S/c1-9(2)14-15(17)20-8-12(16-14)11-6-5-10(18-3)7-13(11)19-4/h5-7,9,14H,8H2,1-4H3/t14-/m0/s1
InChIKeyOAILECFPFMLMNN-AWEZNQCLSA-N
XLogP2.79
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.79
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 (5S)-3-(2,4-dimethoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,4-thiazin-6-one?
The IUPAC name of (5S)-3-(2,4-dimethoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,4-thiazin-6-one (CID 66749596) is (5S)-3-(2,4-dimethoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,4-thiazin-6-one.
What is the SMILES notation for (5S)-3-(2,4-dimethoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,4-thiazin-6-one?
The canonical SMILES for (5S)-3-(2,4-dimethoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,4-thiazin-6-one is COc1ccc(C2=N[C@@H](C(C)C)C(=O)SC2)c(OC)c1.
What is the InChIKey of (5S)-3-(2,4-dimethoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,4-thiazin-6-one?
The InChIKey is OAILECFPFMLMNN-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-9(2)14-15(17)20-8-12(16-14)11-6-5-10(18-3)7-13(11)19-4/h5-7,9,14H,8H2,1-4H3/t14-/m0/s1.
What are the key properties of (5S)-3-(2,4-dimethoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,4-thiazin-6-one?
(5S)-3-(2,4-dimethoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,4-thiazin-6-one has a molecular weight of 293.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,4-dimethoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,4-thiazin-6-one is sourced from PubChem (CID 66749596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).