2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide

C21H17FN2O4S — CID 2187917

IUPAC2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESC=CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O
InChIInChI=1S/C21H17FN2O4S/c1-2-11-24-20(26)18(29-21(24)27)12-14-3-9-17(10-4-14)28-13-19(25)23-16-7-5-15(22)6-8-16/h2-10,12H,1,11,13H2,(H,23,25)/b18-12-
InChIKeyGLHXGGAMAWETBP-PDGQHHTCSA-N
MW412.44 g/mol
LogP4.07
Rot. Bonds7

About 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 2187917) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID2187917
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESC=CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O
InChIInChI=1S/C21H17FN2O4S/c1-2-11-24-20(26)18(29-21(24)27)12-14-3-9-17(10-4-14)28-13-19(25)23-16-7-5-15(22)6-8-16/h2-10,12H,1,11,13H2,(H,23,25)/b18-12-
InChIKeyGLHXGGAMAWETBP-PDGQHHTCSA-N
XLogP4.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(5Z)-5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2174628
N-(4-fluorophenyl)-2-[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126227028
N-(4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126170706
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126140623
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126239073
N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126106873
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 16631973
2-[4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126151357
2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126364859
2-[2-chloro-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 21380220
2-[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126246110
N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 2912574

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 2187917) is 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is C=CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O.
What is the InChIKey of 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is GLHXGGAMAWETBP-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-2-11-24-20(26)18(29-21(24)27)12-14-3-9-17(10-4-14)28-13-19(25)23-16-7-5-15(22)6-8-16/h2-10,12H,1,11,13H2,(H,23,25)/b18-12-.
What are the key properties of 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 412.44 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2187917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).