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

C14H12BrNO4S2 — CID 2859512

IUPACethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C=C1SC(=S)NC1=O
InChIInChI=1S/C14H12BrNO4S2/c1-2-19-12(17)7-20-10-4-3-9(15)5-8(10)6-11-13(18)16-14(21)22-11/h3-6H,2,7H2,1H3,(H,16,18,21)
InChIKeyHSMAABDBEIGFFL-UHFFFAOYSA-N
MW402.29 g/mol
LogP2.88
Rot. Bonds5

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

ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (PubChem CID 2859512) has the molecular formula C14H12BrNO4S2 and a molecular weight of 402.29 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
PubChem CID2859512
Molecular FormulaC14H12BrNO4S2
Molecular Weight402.29 g/mol
Exact Mass400.94
IUPAC Nameethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C=C1SC(=S)NC1=O
InChIInChI=1S/C14H12BrNO4S2/c1-2-19-12(17)7-20-10-4-3-9(15)5-8(10)6-11-13(18)16-14(21)22-11/h3-6H,2,7H2,1H3,(H,16,18,21)
InChIKeyHSMAABDBEIGFFL-UHFFFAOYSA-N
XLogP2.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 16634091
5-[(5-bromo-2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3511998
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid
CID 89343374
ethyl 2-[4-bromo-2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2189982
ethyl 2-[4-bromo-2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126345913
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16634128
(5Z)-5-[[5-bromo-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2294050
(5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid
CID 162334217
methyl 2-[2-bromo-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126333450
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-nitrophenyl)acetamide
CID 18808555
5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76609137

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (CID 2859512) is ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1C=C1SC(=S)NC1=O.
What is the InChIKey of ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The InChIKey is HSMAABDBEIGFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S2/c1-2-19-12(17)7-20-10-4-3-9(15)5-8(10)6-11-13(18)16-14(21)22-11/h3-6H,2,7H2,1H3,(H,16,18,21).
What are the key properties of ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 402.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 2859512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).