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

C21H18BrFN2O4S — CID 126241652

IUPACmethyl 2-[4-bromo-2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)OC)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C21H18BrFN2O4S/c1-3-25-20(27)18(30-21(25)24-16-7-5-15(23)6-8-16)11-13-10-14(22)4-9-17(13)29-12-19(26)28-2/h4-11H,3,12H2,1-2H3/b18-11+,24-21-
InChIKeyQFCKHQCHMDGXID-UBFHDEFQSA-N
MW493.35 g/mol
LogP4.76
Rot. Bonds6

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

methyl 2-[4-bromo-2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126241652) has the molecular formula C21H18BrFN2O4S and a molecular weight of 493.35 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID126241652
Molecular FormulaC21H18BrFN2O4S
Molecular Weight493.35 g/mol
Exact Mass492.02
IUPAC Namemethyl 2-[4-bromo-2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)OC)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C21H18BrFN2O4S/c1-3-25-20(27)18(30-21(25)24-16-7-5-15(23)6-8-16)11-13-10-14(22)4-9-17(13)29-12-19(26)28-2/h4-11H,3,12H2,1-2H3/b18-11+,24-21-
InChIKeyQFCKHQCHMDGXID-UBFHDEFQSA-N
XLogP4.76
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126254180
4-[[5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4766081
methyl 2-[4-bromo-2-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4204115
(5E)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126237089
(5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 9485955
4-[[(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228631
3-[[(5Z)-3-ethyl-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 71818598
ethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4574856
2-[5-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126227116
2-[2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126235023
2-[5-bromo-2-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126253960
ethyl 2-[4-bromo-2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2189982

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-bromo-2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126241652) is methyl 2-[4-bromo-2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-bromo-2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-bromo-2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)OC)S/C1=N\c1ccc(F)cc1.
What is the InChIKey of methyl 2-[4-bromo-2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is QFCKHQCHMDGXID-UBFHDEFQSA-N. The full InChI is InChI=1S/C21H18BrFN2O4S/c1-3-25-20(27)18(30-21(25)24-16-7-5-15(23)6-8-16)11-13-10-14(22)4-9-17(13)29-12-19(26)28-2/h4-11H,3,12H2,1-2H3/b18-11+,24-21-.
What are the key properties of methyl 2-[4-bromo-2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
methyl 2-[4-bromo-2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 493.35 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126241652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).