2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide

C22H19F3N2O4S — CID 126365267

IUPAC2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1
InChIInChI=1S/C22H19F3N2O4S/c1-3-12(2)31-14-6-4-13(5-7-14)10-17-21(29)27(22(30)32-17)11-18(28)26-16-9-8-15(23)19(24)20(16)25/h4-10,12H,3,11H2,1-2H3,(H,26,28)/b17-10-/t12-/m0/s1
InChIKeyZIBKTDDKOKYCEK-NJPLLEPOSA-N
MW464.47 g/mol
LogP4.96
Rot. Bonds7

About 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide

2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 126365267) has the molecular formula C22H19F3N2O4S and a molecular weight of 464.47 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID126365267
Molecular FormulaC22H19F3N2O4S
Molecular Weight464.47 g/mol
Exact Mass464.10
IUPAC Name2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1
InChIInChI=1S/C22H19F3N2O4S/c1-3-12(2)31-14-6-4-13(5-7-14)10-17-21(29)27(22(30)32-17)11-18(28)26-16-9-8-15(23)19(24)20(16)25/h4-10,12H,3,11H2,1-2H3,(H,26,28)/b17-10-/t12-/m0/s1
InChIKeyZIBKTDDKOKYCEK-NJPLLEPOSA-N
XLogP4.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126361850
[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 126368053
2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126236241
2-[(5E)-5-[(4-butan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 18773279
2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 1334832
2-[(5E)-5-[(4-cyanophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126347724
2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126180107
2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126349779
2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 126209026
2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126367958
2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126361058
2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 126021099

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide (CID 126365267) is 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide is CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1.
What is the InChIKey of 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is ZIBKTDDKOKYCEK-NJPLLEPOSA-N. The full InChI is InChI=1S/C22H19F3N2O4S/c1-3-12(2)31-14-6-4-13(5-7-14)10-17-21(29)27(22(30)32-17)11-18(28)26-16-9-8-15(23)19(24)20(16)25/h4-10,12H,3,11H2,1-2H3,(H,26,28)/b17-10-/t12-/m0/s1.
What are the key properties of 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide?
2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 464.47 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 126365267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).