ethyl 2-[4-bromo-2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate

C17H15BrFN3O6S — CID 172926849

IUPACethyl 2-[4-bromo-2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(F)cc(Br)cc1C=N/N=C1/NC(=O)/C(=C\C(=O)OC)S1
InChIInChI=1S/C17H15BrFN3O6S/c1-3-27-14(24)8-28-15-9(4-10(18)5-11(15)19)7-20-22-17-21-16(25)12(29-17)6-13(23)26-2/h4-7H,3,8H2,1-2H3,(H,21,22,25)/b12-6+,20-7?
InChIKeyGXEOLNMLKHKGRX-ORPSDHOSSA-N
MW488.29 g/mol
LogP2.14
Rot. Bonds7

About ethyl 2-[4-bromo-2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[4-bromo-2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 172926849) has the molecular formula C17H15BrFN3O6S and a molecular weight of 488.29 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID172926849
Molecular FormulaC17H15BrFN3O6S
Molecular Weight488.29 g/mol
Exact Mass486.98
IUPAC Nameethyl 2-[4-bromo-2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(F)cc(Br)cc1C=N/N=C1/NC(=O)/C(=C\C(=O)OC)S1
InChIInChI=1S/C17H15BrFN3O6S/c1-3-27-14(24)8-28-15-9(4-10(18)5-11(15)19)7-20-22-17-21-16(25)12(29-17)6-13(23)26-2/h4-7H,3,8H2,1-2H3,(H,21,22,25)/b12-6+,20-7?
InChIKeyGXEOLNMLKHKGRX-ORPSDHOSSA-N
XLogP2.14
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[(2Z)-2-[(3,5-dibromo-2-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926441
methyl (2E)-2-[(2Z)-2-[(5-bromo-2-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172983457
methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925481
methyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926413
methyl (2E)-2-[(2Z)-2-[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926834
methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924964
methyl (2E)-2-[(2Z)-2-[(2-bromo-5-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924397
methyl (2E)-2-[(2Z)-2-[(6-ethoxy-2,3,4-trifluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927283
methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927129
methyl (2E)-2-[(2Z)-2-[(2-bromo-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924548
methyl (2E)-2-[(2Z)-2-[(5-fluoronaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926976
methyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925513

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-bromo-2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate (CID 172926849) is ethyl 2-[4-bromo-2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-bromo-2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(F)cc(Br)cc1C=N/N=C1/NC(=O)/C(=C\C(=O)OC)S1.
What is the InChIKey of ethyl 2-[4-bromo-2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is GXEOLNMLKHKGRX-ORPSDHOSSA-N. The full InChI is InChI=1S/C17H15BrFN3O6S/c1-3-27-14(24)8-28-15-9(4-10(18)5-11(15)19)7-20-22-17-21-16(25)12(29-17)6-13(23)26-2/h4-7H,3,8H2,1-2H3,(H,21,22,25)/b12-6+,20-7?.
What are the key properties of ethyl 2-[4-bromo-2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[4-bromo-2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 488.29 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 172926849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).