2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

C21H18BrFN2O5S — CID 126110896

IUPAC2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C1=O
InChIInChI=1S/C21H18BrFN2O5S/c1-3-25-20(27)18(31-21(25)28)9-12-8-16(29-2)17(10-15(12)22)30-11-19(26)24-14-6-4-13(23)5-7-14/h4-10H,3,11H2,1-2H3,(H,24,26)/b18-9+
InChIKeyFUTBQHYIZJJVNF-GIJQJNRQSA-N
MW509.35 g/mol
LogP4.67
Rot. Bonds7

About 2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126110896) has the molecular formula C21H18BrFN2O5S and a molecular weight of 509.35 g/mol. Its IUPAC name is 2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID126110896
Molecular FormulaC21H18BrFN2O5S
Molecular Weight509.35 g/mol
Exact Mass508.01
IUPAC Name2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C1=O
InChIInChI=1S/C21H18BrFN2O5S/c1-3-25-20(27)18(31-21(25)28)9-12-8-16(29-2)17(10-15(12)22)30-11-19(26)24-14-6-4-13(23)5-7-14/h4-10H,3,11H2,1-2H3,(H,24,26)/b18-9+
InChIKeyFUTBQHYIZJJVNF-GIJQJNRQSA-N
XLogP4.67
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.35
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-bromo-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 4553973
2-[5-bromo-2-methoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126141945
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
methyl 2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 126102965
2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 2188548
ethyl 2-[5-bromo-2-methoxy-4-[[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 3875033
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
2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1229226
2-[5-bromo-2-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126208737
2-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 126239863
2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 21377263
methyl 2-[5-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3980670

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126110896) is 2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is CCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C1=O.
What is the InChIKey of 2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is FUTBQHYIZJJVNF-GIJQJNRQSA-N. The full InChI is InChI=1S/C21H18BrFN2O5S/c1-3-25-20(27)18(31-21(25)28)9-12-8-16(29-2)17(10-15(12)22)30-11-19(26)24-14-6-4-13(23)5-7-14/h4-10H,3,11H2,1-2H3,(H,24,26)/b18-9+.
What are the key properties of 2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 509.35 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126110896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).