2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide

C22H20ClFN2O5S — CID 126101471

IUPAC2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H20ClFN2O5S/c1-3-26-21(28)18(32-22(26)29)11-13-9-16(23)20(17(10-13)30-4-2)31-12-19(27)25-15-7-5-14(24)6-8-15/h5-11H,3-4,12H2,1-2H3,(H,25,27)/b18-11+
InChIKeyGUSMLYQIFXAIPN-WOJGMQOQSA-N
MW478.93 g/mol
LogP4.95
Rot. Bonds8

About 2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126101471) has the molecular formula C22H20ClFN2O5S and a molecular weight of 478.93 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID126101471
Molecular FormulaC22H20ClFN2O5S
Molecular Weight478.93 g/mol
Exact Mass478.08
IUPAC Name2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H20ClFN2O5S/c1-3-26-21(28)18(32-22(26)29)11-13-9-16(23)20(17(10-13)30-4-2)31-12-19(27)25-15-7-5-14(24)6-8-15/h5-11H,3-4,12H2,1-2H3,(H,25,27)/b18-11+
InChIKeyGUSMLYQIFXAIPN-WOJGMQOQSA-N
XLogP4.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 54.95
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-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126102425
2-[2-chloro-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 21380220
methyl 5-[[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126390062
2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126181752
2-[(5E)-5-[[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126249683
methyl 2-[2-chloro-6-ethoxy-4-[[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4021997
ethyl (2S)-2-[(5E)-5-[[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126016377
methyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
CID 126180976
2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126234818
ethyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126027072
2-[2-chloro-4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126178518
2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126258999

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 126101471) is 2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is GUSMLYQIFXAIPN-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H20ClFN2O5S/c1-3-26-21(28)18(32-22(26)29)11-13-9-16(23)20(17(10-13)30-4-2)31-12-19(27)25-15-7-5-14(24)6-8-15/h5-11H,3-4,12H2,1-2H3,(H,25,27)/b18-11+.
What are the key properties of 2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 478.93 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126101471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).