2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one

C18H27NO5S — CID 3717364

IUPAC2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one
SMILESCOc1cc(C2SCCC(=O)N2CCCOC(C)C)cc(OC)c1O
InChIInChI=1S/C18H27NO5S/c1-12(2)24-8-5-7-19-16(20)6-9-25-18(19)13-10-14(22-3)17(21)15(11-13)23-4/h10-12,18,21H,5-9H2,1-4H3
InChIKeyKPCYQKRICJMRLK-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.19
Rot. Bonds8

About 2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one

2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one (PubChem CID 3717364) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one
PubChem CID3717364
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one
SMILESCOc1cc(C2SCCC(=O)N2CCCOC(C)C)cc(OC)c1O
InChIInChI=1S/C18H27NO5S/c1-12(2)24-8-5-7-19-16(20)6-9-25-18(19)13-10-14(22-3)17(21)15(11-13)23-4/h10-12,18,21H,5-9H2,1-4H3
InChIKeyKPCYQKRICJMRLK-UHFFFAOYSA-N
XLogP3.19
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3417661
3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one
CID 3717202
2-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazolidin-4-one
CID 3284685
3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one
CID 3727519
3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3847585
3-(2-methoxyethyl)-2-(2,4,6-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 5146903
2-(3-ethoxy-4-methoxyphenyl)-3-(2-methoxyethyl)-1,3-thiazinan-4-one
CID 3600311
3-(3-propoxypropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 3852808
4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702788
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820505
2-(3-ethoxy-4-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one
CID 3730595
2-(4-methoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)-1,3-thiazinan-4-one
CID 3853882

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one?
The IUPAC name of 2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one (CID 3717364) is 2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one.
What is the SMILES notation for 2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one?
The canonical SMILES for 2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one is COc1cc(C2SCCC(=O)N2CCCOC(C)C)cc(OC)c1O.
What is the InChIKey of 2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one?
The InChIKey is KPCYQKRICJMRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-12(2)24-8-5-7-19-16(20)6-9-25-18(19)13-10-14(22-3)17(21)15(11-13)23-4/h10-12,18,21H,5-9H2,1-4H3.
What are the key properties of 2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one?
2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one has a molecular weight of 369.48 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one is sourced from PubChem (CID 3717364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).