2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide

C18H17FN4O2S2 — CID 4870419

IUPAC2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
SMILESCC(C(=O)NCCc1cnc[nH]1)N1C(=O)C(=Cc2ccc(F)cc2)SC1=S
InChIInChI=1S/C18H17FN4O2S2/c1-11(16(24)21-7-6-14-9-20-10-22-14)23-17(25)15(27-18(23)26)8-12-2-4-13(19)5-3-12/h2-5,8-11H,6-7H2,1H3,(H,20,22)(H,21,24)
InChIKeyZHHHHRLMVAZAMG-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.50
Rot. Bonds6

About 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide

2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide (PubChem CID 4870419) has the molecular formula C18H17FN4O2S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
PubChem CID4870419
Molecular FormulaC18H17FN4O2S2
Molecular Weight404.49 g/mol
Exact Mass404.08
IUPAC Name2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
SMILESCC(C(=O)NCCc1cnc[nH]1)N1C(=O)C(=Cc2ccc(F)cc2)SC1=S
InChIInChI=1S/C18H17FN4O2S2/c1-11(16(24)21-7-6-14-9-20-10-22-14)23-17(25)15(27-18(23)26)8-12-2-4-13(19)5-3-12/h2-5,8-11H,6-7H2,1H3,(H,20,22)(H,21,24)
InChIKeyZHHHHRLMVAZAMG-UHFFFAOYSA-N
XLogP2.50
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The IUPAC name of 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide (CID 4870419) is 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide is CC(C(=O)NCCc1cnc[nH]1)N1C(=O)C(=Cc2ccc(F)cc2)SC1=S.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The InChIKey is ZHHHHRLMVAZAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S2/c1-11(16(24)21-7-6-14-9-20-10-22-14)23-17(25)15(27-18(23)26)8-12-2-4-13(19)5-3-12/h2-5,8-11H,6-7H2,1H3,(H,20,22)(H,21,24).
What are the key properties of 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide has a molecular weight of 404.49 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 4870419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).