ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

C18H21NO5S — CID 2177958

IUPACethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESCCCCN1C(=O)S/C(=C\c2ccccc2OCC(=O)OCC)C1=O
InChIInChI=1S/C18H21NO5S/c1-3-5-10-19-17(21)15(25-18(19)22)11-13-8-6-7-9-14(13)24-12-16(20)23-4-2/h6-9,11H,3-5,10,12H2,1-2H3/b15-11-
InChIKeyJSRBMEQTAFSVAP-PTNGSMBKSA-N
MW363.44 g/mol
LogP3.46
Rot. Bonds8

About ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (PubChem CID 2177958) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
PubChem CID2177958
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Nameethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESCCCCN1C(=O)S/C(=C\c2ccccc2OCC(=O)OCC)C1=O
InChIInChI=1S/C18H21NO5S/c1-3-5-10-19-17(21)15(25-18(19)22)11-13-8-6-7-9-14(13)24-12-16(20)23-4-2/h6-9,11H,3-5,10,12H2,1-2H3/b15-11-
InChIKeyJSRBMEQTAFSVAP-PTNGSMBKSA-N
XLogP3.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate with MolForge

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Related Compounds

tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490555
ethyl 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 6490265
ethyl 2-[2-[[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2930399
ethyl 2-[4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 2927365
(5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126063672
(5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126060806
3-(2-aminoethyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 74869783
ethyl 2-[4-bromo-2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2189982
ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate
CID 124663671
ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 126229257
butyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126344959
methyl 2-[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 93052871

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (CID 2177958) is ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is CCCCN1C(=O)S/C(=C\c2ccccc2OCC(=O)OCC)C1=O.
What is the InChIKey of ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The InChIKey is JSRBMEQTAFSVAP-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-3-5-10-19-17(21)15(25-18(19)22)11-13-8-6-7-9-14(13)24-12-16(20)23-4-2/h6-9,11H,3-5,10,12H2,1-2H3/b15-11-.
What are the key properties of ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 363.44 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 2177958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).