N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide

C20H17FN2O3S2 — CID 4815781

IUPACN-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H17FN2O3S2/c21-15-8-6-14(7-9-15)12-17-19(25)23(20(26)28-17)11-10-22-18(24)13-27-16-4-2-1-3-5-16/h1-9,12H,10-11,13H2,(H,22,24)
InChIKeyRQVSDJVSISRKPV-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.77
Rot. Bonds7

About N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide

N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide (PubChem CID 4815781) has the molecular formula C20H17FN2O3S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
PubChem CID4815781
Molecular FormulaC20H17FN2O3S2
Molecular Weight416.50 g/mol
Exact Mass416.07
IUPAC NameN-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H17FN2O3S2/c21-15-8-6-14(7-9-15)12-17-19(25)23(20(26)28-17)11-10-22-18(24)13-27-16-4-2-1-3-5-16/h1-9,12H,10-11,13H2,(H,22,24)
InChIKeyRQVSDJVSISRKPV-UHFFFAOYSA-N
XLogP3.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide (CID 4815781) is N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O.
What is the InChIKey of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide?
The InChIKey is RQVSDJVSISRKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S2/c21-15-8-6-14(7-9-15)12-17-19(25)23(20(26)28-17)11-10-22-18(24)13-27-16-4-2-1-3-5-16/h1-9,12H,10-11,13H2,(H,22,24).
What are the key properties of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide?
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide has a molecular weight of 416.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 4815781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).