2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C18H18NO7S- — CID 7344939

IUPAC2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])cc2)C1=O
InChIInChI=1S/C18H19NO7S/c1-11(2)9-26-16(22)8-19-17(23)14(27-18(19)24)7-12-3-5-13(6-4-12)25-10-15(20)21/h3-7,11H,8-10H2,1-2H3,(H,20,21)/p-1/b14-7+
InChIKeyZJOTULDSADURIM-VGOFMYFVSA-M
MW392.41 g/mol
LogP1.05
Rot. Bonds8

About 2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 7344939) has the molecular formula C18H18NO7S- and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID7344939
Molecular FormulaC18H18NO7S-
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC Name2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])cc2)C1=O
InChIInChI=1S/C18H19NO7S/c1-11(2)9-26-16(22)8-19-17(23)14(27-18(19)24)7-12-3-5-13(6-4-12)25-10-15(20)21/h3-7,11H,8-10H2,1-2H3,(H,20,21)/p-1/b14-7+
InChIKeyZJOTULDSADURIM-VGOFMYFVSA-M
XLogP1.05
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126355942
[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126214834
2-methylpropyl 2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19182508
4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 7315669
(5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90234725
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 5036394
2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 21380255
2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126362751
2-methylpropyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126216421
ethyl 2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124640937
2-methylpropyl 2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 126209110
N-(4-iodophenyl)-2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126348794

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 7344939) is 2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])cc2)C1=O.
What is the InChIKey of 2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is ZJOTULDSADURIM-VGOFMYFVSA-M. The full InChI is InChI=1S/C18H19NO7S/c1-11(2)9-26-16(22)8-19-17(23)14(27-18(19)24)7-12-3-5-13(6-4-12)25-10-15(20)21/h3-7,11H,8-10H2,1-2H3,(H,20,21)/p-1/b14-7+.
What are the key properties of 2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 392.41 g/mol, XLogP of 1.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 7344939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).