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

C21H16F4N2O3S — CID 26895390

IUPACN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H16F4N2O3S/c22-16-6-4-13(5-7-16)11-17-19(29)27(20(30)31-17)9-8-26-18(28)12-14-2-1-3-15(10-14)21(23,24)25/h1-7,10-11H,8-9,12H2,(H,26,28)/b17-11-
InChIKeyVYXKVQNQDCUYQF-BOPFTXTBSA-N
MW452.43 g/mol
LogP4.24
Rot. Bonds6

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

N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 26895390) has the molecular formula C21H16F4N2O3S and a molecular weight of 452.43 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID26895390
Molecular FormulaC21H16F4N2O3S
Molecular Weight452.43 g/mol
Exact Mass452.08
IUPAC NameN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H16F4N2O3S/c22-16-6-4-13(5-7-16)11-17-19(29)27(20(30)31-17)9-8-26-18(28)12-14-2-1-3-15(10-14)21(23,24)25/h1-7,10-11H,8-9,12H2,(H,26,28)/b17-11-
InChIKeyVYXKVQNQDCUYQF-BOPFTXTBSA-N
XLogP4.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.24
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-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 26895390) is N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1cccc(C(F)(F)F)c1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O.
What is the InChIKey of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VYXKVQNQDCUYQF-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H16F4N2O3S/c22-16-6-4-13(5-7-16)11-17-19(29)27(20(30)31-17)9-8-26-18(28)12-14-2-1-3-15(10-14)21(23,24)25/h1-7,10-11H,8-9,12H2,(H,26,28)/b17-11-.
What are the key properties of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 452.43 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 26895390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).