N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C23H18F4N2O3S — CID 134009831

IUPACN-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O)C1CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C23H18F4N2O3S/c24-18-8-4-1-5-13(18)11-19-21(31)29(22(32)33-19)10-9-28-20(30)16-12-15(16)14-6-2-3-7-17(14)23(25,26)27/h1-8,11,15-16H,9-10,12H2,(H,28,30)/b19-11+
InChIKeyICEKROXJJAEOKK-YBFXNURJSA-N
MW478.47 g/mol
LogP4.80
Rot. Bonds6

About N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 134009831) has the molecular formula C23H18F4N2O3S and a molecular weight of 478.47 g/mol. Its IUPAC name is N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID134009831
Molecular FormulaC23H18F4N2O3S
Molecular Weight478.47 g/mol
Exact Mass478.10
IUPAC NameN-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O)C1CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C23H18F4N2O3S/c24-18-8-4-1-5-13(18)11-19-21(31)29(22(32)33-19)10-9-28-20(30)16-12-15(16)14-6-2-3-7-17(14)23(25,26)27/h1-8,11,15-16H,9-10,12H2,(H,28,30)/b19-11+
InChIKeyICEKROXJJAEOKK-YBFXNURJSA-N
XLogP4.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 134009831) is N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O)C1CC1c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is ICEKROXJJAEOKK-YBFXNURJSA-N. The full InChI is InChI=1S/C23H18F4N2O3S/c24-18-8-4-1-5-13(18)11-19-21(31)29(22(32)33-19)10-9-28-20(30)16-12-15(16)14-6-2-3-7-17(14)23(25,26)27/h1-8,11,15-16H,9-10,12H2,(H,28,30)/b19-11+.
What are the key properties of N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 478.47 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134009831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).