ethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

C18H18BrNO5S2 — CID 126351395

IUPACethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESC=CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)OCC)c(OC)c2)SC1=S
InChIInChI=1S/C18H18BrNO5S2/c1-4-6-20-17(22)14(27-18(20)26)9-11-7-12(19)16(13(8-11)23-3)25-10-15(21)24-5-2/h4,7-9H,1,5-6,10H2,2-3H3/b14-9+
InChIKeyIMBKSLIWHQGZRN-NTEUORMPSA-N
MW472.38 g/mol
LogP3.79
Rot. Bonds8

About ethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

ethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (PubChem CID 126351395) has the molecular formula C18H18BrNO5S2 and a molecular weight of 472.38 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
PubChem CID126351395
Molecular FormulaC18H18BrNO5S2
Molecular Weight472.38 g/mol
Exact Mass470.98
IUPAC Nameethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESC=CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)OCC)c(OC)c2)SC1=S
InChIInChI=1S/C18H18BrNO5S2/c1-4-6-20-17(22)14(27-18(20)26)9-11-7-12(19)16(13(8-11)23-3)25-10-15(21)24-5-2/h4,7-9H,1,5-6,10H2,2-3H3/b14-9+
InChIKeyIMBKSLIWHQGZRN-NTEUORMPSA-N
XLogP3.79
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate with MolForge

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Related Compounds

2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2,6-dimethylphenyl)acetamide
CID 126265173
ethyl 2-[2-bromo-4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 126203623
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1327427
2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126237924
2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
CID 126236558
methyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198590
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357247
ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196104
ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 126030015
ethyl 4-[(5E)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199354
(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339908
5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2854390

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (CID 126351395) is ethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is C=CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)OCC)c(OC)c2)SC1=S.
What is the InChIKey of ethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The InChIKey is IMBKSLIWHQGZRN-NTEUORMPSA-N. The full InChI is InChI=1S/C18H18BrNO5S2/c1-4-6-20-17(22)14(27-18(20)26)9-11-7-12(19)16(13(8-11)23-3)25-10-15(21)24-5-2/h4,7-9H,1,5-6,10H2,2-3H3/b14-9+.
What are the key properties of ethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
ethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 472.38 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 126351395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).