[2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate

C31H30N2O8S — CID 143796625

IUPAC[2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)COc1ccc(-c2cccc(COc3ccc(/C=C4\SC(=O)NC4=O)cc3)c2)c(C)n1
InChIInChI=1S/C31H30N2O8S/c1-19-27(11-12-29(32-19)41-18-24(16-38-20(2)34)17-39-21(3)35)25-6-4-5-23(13-25)15-40-26-9-7-22(8-10-26)14-28-30(36)33-31(37)42-28/h4-14,24H,15-18H2,1-3H3,(H,33,36,37)/b28-14-
InChIKeySZMLJKAJUJVVNY-MUXKCCDJSA-N
MW590.65 g/mol
LogP5.08
Rot. Bonds12

About [2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate

[2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate (PubChem CID 143796625) has the molecular formula C31H30N2O8S and a molecular weight of 590.65 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate
PubChem CID143796625
Molecular FormulaC31H30N2O8S
Molecular Weight590.65 g/mol
Exact Mass590.17
IUPAC Name[2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)COc1ccc(-c2cccc(COc3ccc(/C=C4\SC(=O)NC4=O)cc3)c2)c(C)n1
InChIInChI=1S/C31H30N2O8S/c1-19-27(11-12-29(32-19)41-18-24(16-38-20(2)34)17-39-21(3)35)25-6-4-5-23(13-25)15-40-26-9-7-22(8-10-26)14-28-30(36)33-31(37)42-28/h4-14,24H,15-18H2,1-3H3,(H,33,36,37)/b28-14-
InChIKeySZMLJKAJUJVVNY-MUXKCCDJSA-N
XLogP5.08
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate
CID 143796673
(5Z)-5-[[6-[(3-aminophenyl)methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 23356927
(5Z)-5-[[4-(thiophen-3-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46233519
1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid
CID 173213389
(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224616
N-[(5Z)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131234
2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate
CID 59544319
(5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135403891
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3791203
sodium;hydride;(5E)-5-[[4-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 158285603
(5Z)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 16634014
(5E)-2-(4-ethoxyphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137139474

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate (CID 143796625) is [2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate is CC(=O)OCC(COC(C)=O)COc1ccc(-c2cccc(COc3ccc(/C=C4\SC(=O)NC4=O)cc3)c2)c(C)n1.
What is the InChIKey of [2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate?
The InChIKey is SZMLJKAJUJVVNY-MUXKCCDJSA-N. The full InChI is InChI=1S/C31H30N2O8S/c1-19-27(11-12-29(32-19)41-18-24(16-38-20(2)34)17-39-21(3)35)25-6-4-5-23(13-25)15-40-26-9-7-22(8-10-26)14-28-30(36)33-31(37)42-28/h4-14,24H,15-18H2,1-3H3,(H,33,36,37)/b28-14-.
What are the key properties of [2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate?
[2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate has a molecular weight of 590.65 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate is sourced from PubChem (CID 143796625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).