N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

C21H16F4N2O4S — CID 55755660

IUPACN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
InChIInChI=1S/C21H16F4N2O4S/c22-16-4-2-1-3-14(16)12-17-19(29)27(20(30)32-17)10-9-26-18(28)11-13-5-7-15(8-6-13)31-21(23,24)25/h1-8,12H,9-11H2,(H,26,28)/b17-12-
InChIKeyUBYHGNGNTSYYOL-ATVHPVEESA-N
MW468.43 g/mol
LogP4.12
Rot. Bonds7

About N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 55755660) has the molecular formula C21H16F4N2O4S and a molecular weight of 468.43 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID55755660
Molecular FormulaC21H16F4N2O4S
Molecular Weight468.43 g/mol
Exact Mass468.08
IUPAC NameN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
InChIInChI=1S/C21H16F4N2O4S/c22-16-4-2-1-3-14(16)12-17-19(29)27(20(30)32-17)10-9-26-18(28)11-13-5-7-15(8-6-13)31-21(23,24)25/h1-8,12H,9-11H2,(H,26,28)/b17-12-
InChIKeyUBYHGNGNTSYYOL-ATVHPVEESA-N
XLogP4.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 54.12
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

N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 24555118
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 18777107
2-(2-bromophenyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 72687039
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide
CID 8912881
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 5042173
N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide
CID 4796729
N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-dimethylpropanamide
CID 74489233
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide
CID 29176375
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbenzamide
CID 8912869
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 24564282
2,4-difluoro-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 78567983
4-benzamido-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 24658559

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 55755660) is N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1ccc(OC(F)(F)F)cc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O.
What is the InChIKey of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is UBYHGNGNTSYYOL-ATVHPVEESA-N. The full InChI is InChI=1S/C21H16F4N2O4S/c22-16-4-2-1-3-14(16)12-17-19(29)27(20(30)32-17)10-9-26-18(28)11-13-5-7-15(8-6-13)31-21(23,24)25/h1-8,12H,9-11H2,(H,26,28)/b17-12-.
What are the key properties of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 468.43 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 55755660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).