3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one

C19H23NO5S2 — CID 3717202

IUPAC3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one
SMILESCOc1cc(C2SCCC(=O)N2CCSCc2ccco2)cc(OC)c1O
InChIInChI=1S/C19H23NO5S2/c1-23-15-10-13(11-16(24-2)18(15)22)19-20(17(21)5-8-27-19)6-9-26-12-14-4-3-7-25-14/h3-4,7,10-11,19,22H,5-6,8-9,12H2,1-2H3
InChIKeyYNSUWVGSABSFJR-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.90
Rot. Bonds8

About 3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one

3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one (PubChem CID 3717202) has the molecular formula C19H23NO5S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one
PubChem CID3717202
Molecular FormulaC19H23NO5S2
Molecular Weight409.53 g/mol
Exact Mass409.10
IUPAC Name3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one
SMILESCOc1cc(C2SCCC(=O)N2CCSCc2ccco2)cc(OC)c1O
InChIInChI=1S/C19H23NO5S2/c1-23-15-10-13(11-16(24-2)18(15)22)19-20(17(21)5-8-27-19)6-9-26-12-14-4-3-7-25-14/h3-4,7,10-11,19,22H,5-6,8-9,12H2,1-2H3
InChIKeyYNSUWVGSABSFJR-UHFFFAOYSA-N
XLogP3.90
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one with MolForge

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Related Compounds

methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate
CID 3700944
2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one
CID 3537745
2-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazolidin-4-one
CID 3545454
2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one
CID 3717364
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one
CID 3701374
2-(2-ethoxyphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazolidin-4-one
CID 3861067
(2S)-3-(furan-2-ylmethyl)-2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidin-4-one
CID 7122903
3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(3-methylthiophen-2-yl)-1,3-thiazolidin-4-one
CID 3875125
3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3417661
3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 42814889
2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazolidin-4-one
CID 3702133
3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3847585

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one?
The IUPAC name of 3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one (CID 3717202) is 3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one.
What is the SMILES notation for 3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one?
The canonical SMILES for 3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one is COc1cc(C2SCCC(=O)N2CCSCc2ccco2)cc(OC)c1O.
What is the InChIKey of 3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one?
The InChIKey is YNSUWVGSABSFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S2/c1-23-15-10-13(11-16(24-2)18(15)22)19-20(17(21)5-8-27-19)6-9-26-12-14-4-3-7-25-14/h3-4,7,10-11,19,22H,5-6,8-9,12H2,1-2H3.
What are the key properties of 3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one?
3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one has a molecular weight of 409.53 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one is sourced from PubChem (CID 3717202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).