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

C20H16ClFN2O4S — CID 21380220

IUPAC2-[2-chloro-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O
InChIInChI=1S/C20H16ClFN2O4S/c1-2-24-19(26)17(29-20(24)27)10-12-3-8-16(15(21)9-12)28-11-18(25)23-14-6-4-13(22)5-7-14/h3-10H,2,11H2,1H3,(H,23,25)/b17-10+
InChIKeyCGSSFXKMYNKVSA-LICLKQGHSA-N
MW434.88 g/mol
LogP4.55
Rot. Bonds6

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

2-[2-chloro-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 21380220) has the molecular formula C20H16ClFN2O4S and a molecular weight of 434.88 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID21380220
Molecular FormulaC20H16ClFN2O4S
Molecular Weight434.88 g/mol
Exact Mass434.05
IUPAC Name2-[2-chloro-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O
InChIInChI=1S/C20H16ClFN2O4S/c1-2-24-19(26)17(29-20(24)27)10-12-3-8-16(15(21)9-12)28-11-18(25)23-14-6-4-13(22)5-7-14/h3-10H,2,11H2,1H3,(H,23,25)/b17-10+
InChIKeyCGSSFXKMYNKVSA-LICLKQGHSA-N
XLogP4.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126101471
2-[2-chloro-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126252233
2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126391085
2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 126375118
2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 1209849
2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126278070
2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 126386308
2-[(5E)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 18772857
2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 3524514
2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 126387508
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
N-(3,4-dimethylphenyl)-2-[2-ethoxy-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 124663789

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-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-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 21380220) is 2-[2-chloro-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-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-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O.
What is the InChIKey of 2-[2-chloro-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is CGSSFXKMYNKVSA-LICLKQGHSA-N. The full InChI is InChI=1S/C20H16ClFN2O4S/c1-2-24-19(26)17(29-20(24)27)10-12-3-8-16(15(21)9-12)28-11-18(25)23-14-6-4-13(22)5-7-14/h3-10H,2,11H2,1H3,(H,23,25)/b17-10+.
What are the key properties of 2-[2-chloro-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
2-[2-chloro-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 434.88 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 21380220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).