(5E)-1-(4-fluorobenzoyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

C16H10FN3O2S — CID 754562

IUPAC(5E)-1-(4-fluorobenzoyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N(C(=O)c2ccc(F)cc2)/C1=C/c1cccnc1
InChIInChI=1S/C16H10FN3O2S/c17-12-5-3-11(4-6-12)15(22)20-13(14(21)19-16(20)23)8-10-2-1-7-18-9-10/h1-9H,(H,19,21,23)/b13-8+
InChIKeyGXUAWGAWHMLSQL-MDWZMJQESA-N
MW327.34 g/mol
LogP2.12
Rot. Bonds2

About (5E)-1-(4-fluorobenzoyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

(5E)-1-(4-fluorobenzoyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (PubChem CID 754562) has the molecular formula C16H10FN3O2S and a molecular weight of 327.34 g/mol. Its IUPAC name is (5E)-1-(4-fluorobenzoyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-1-(4-fluorobenzoyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
PubChem CID754562
Molecular FormulaC16H10FN3O2S
Molecular Weight327.34 g/mol
Exact Mass327.05
IUPAC Name(5E)-1-(4-fluorobenzoyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N(C(=O)c2ccc(F)cc2)/C1=C/c1cccnc1
InChIInChI=1S/C16H10FN3O2S/c17-12-5-3-11(4-6-12)15(22)20-13(14(21)19-16(20)23)8-10-2-1-7-18-9-10/h1-9H,(H,19,21,23)/b13-8+
InChIKeyGXUAWGAWHMLSQL-MDWZMJQESA-N
XLogP2.12
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (5E)-1-(4-fluorobenzoyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-1-(4-fluorobenzoyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (CID 754562) is (5E)-1-(4-fluorobenzoyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-1-(4-fluorobenzoyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-1-(4-fluorobenzoyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N(C(=O)c2ccc(F)cc2)/C1=C/c1cccnc1.
What is the InChIKey of (5E)-1-(4-fluorobenzoyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is GXUAWGAWHMLSQL-MDWZMJQESA-N. The full InChI is InChI=1S/C16H10FN3O2S/c17-12-5-3-11(4-6-12)15(22)20-13(14(21)19-16(20)23)8-10-2-1-7-18-9-10/h1-9H,(H,19,21,23)/b13-8+.
What are the key properties of (5E)-1-(4-fluorobenzoyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
(5E)-1-(4-fluorobenzoyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 327.34 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-fluorobenzoyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 754562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).