ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

C16H17NO5S2 — CID 50873312

IUPACethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1OC
InChIInChI=1S/C16H17NO5S2/c1-4-21-14(18)9-22-11-6-5-10(7-12(11)20-3)8-13-15(19)17(2)16(23)24-13/h5-8H,4,9H2,1-3H3/b13-8+
InChIKeyZBOCHGOYDBSBGV-MDWZMJQESA-N
MW367.45 g/mol
LogP2.47
Rot. Bonds6

About ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (PubChem CID 50873312) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
PubChem CID50873312
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Nameethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1OC
InChIInChI=1S/C16H17NO5S2/c1-4-21-14(18)9-22-11-6-5-10(7-12(11)20-3)8-13-15(19)17(2)16(23)24-13/h5-8H,4,9H2,1-3H3/b13-8+
InChIKeyZBOCHGOYDBSBGV-MDWZMJQESA-N
XLogP2.47
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[2-methoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 50873098
ethyl 2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 18774190
N-cyclopropyl-2-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 77115441
(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262519
ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401619
ethyl 2-[2-methoxy-5-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126209592
ethyl 2-[4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 2927365
methyl 2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1311782
2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50873273
ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 50873189
ethyl 2-[5-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126221904
ethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate
CID 7341817

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (CID 50873312) is ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1OC.
What is the InChIKey of ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The InChIKey is ZBOCHGOYDBSBGV-MDWZMJQESA-N. The full InChI is InChI=1S/C16H17NO5S2/c1-4-21-14(18)9-22-11-6-5-10(7-12(11)20-3)8-13-15(19)17(2)16(23)24-13/h5-8H,4,9H2,1-3H3/b13-8+.
What are the key properties of ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 367.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 50873312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).