[5-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-hydroxyfuran-3-yl] acetate

C17H19NO8S — CID 90083669

IUPAC[5-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-hydroxyfuran-3-yl] acetate
SMILESCOc1ccc(-c2oc(N3CCCS3(=O)=O)c(OC(C)=O)c2O)cc1OC
InChIInChI=1S/C17H19NO8S/c1-10(19)25-16-14(20)15(11-5-6-12(23-2)13(9-11)24-3)26-17(16)18-7-4-8-27(18,21)22/h5-6,9,20H,4,7-8H2,1-3H3
InChIKeyWRXOCQVXNVEWMI-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.13
Rot. Bonds5

About [5-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-hydroxyfuran-3-yl] acetate

[5-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-hydroxyfuran-3-yl] acetate (PubChem CID 90083669) has the molecular formula C17H19NO8S and a molecular weight of 397.41 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-hydroxyfuran-3-yl] acetate.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-hydroxyfuran-3-yl] acetate
PubChem CID90083669
Molecular FormulaC17H19NO8S
Molecular Weight397.41 g/mol
Exact Mass397.08
IUPAC Name[5-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-hydroxyfuran-3-yl] acetate
SMILESCOc1ccc(-c2oc(N3CCCS3(=O)=O)c(OC(C)=O)c2O)cc1OC
InChIInChI=1S/C17H19NO8S/c1-10(19)25-16-14(20)15(11-5-6-12(23-2)13(9-11)24-3)26-17(16)18-7-4-8-27(18,21)22/h5-6,9,20H,4,7-8H2,1-3H3
InChIKeyWRXOCQVXNVEWMI-UHFFFAOYSA-N
XLogP2.13
TPSA115.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-hydroxyfuran-3-yl] acetate?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-hydroxyfuran-3-yl] acetate (CID 90083669) is [5-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-hydroxyfuran-3-yl] acetate.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-hydroxyfuran-3-yl] acetate?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-hydroxyfuran-3-yl] acetate is COc1ccc(-c2oc(N3CCCS3(=O)=O)c(OC(C)=O)c2O)cc1OC.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-hydroxyfuran-3-yl] acetate?
The InChIKey is WRXOCQVXNVEWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO8S/c1-10(19)25-16-14(20)15(11-5-6-12(23-2)13(9-11)24-3)26-17(16)18-7-4-8-27(18,21)22/h5-6,9,20H,4,7-8H2,1-3H3.
What are the key properties of [5-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-hydroxyfuran-3-yl] acetate?
[5-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-hydroxyfuran-3-yl] acetate has a molecular weight of 397.41 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-hydroxyfuran-3-yl] acetate is sourced from PubChem (CID 90083669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).