(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione

C22H13FN4O4S — CID 1338937

IUPAC(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C22H13FN4O4S/c23-14-5-1-4-8-17(14)27-20(29)13(19(28)26-22(27)30)11-12-9-10-18(31-12)32-21-24-15-6-2-3-7-16(15)25-21/h1-11H,(H,24,25)(H,26,28,30)/b13-11+
InChIKeyBVCGEJZBGDARKR-ACCUITESSA-N
MW448.44 g/mol
LogP4.11
Rot. Bonds4

About (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1338937) has the molecular formula C22H13FN4O4S and a molecular weight of 448.44 g/mol. Its IUPAC name is (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1338937
Molecular FormulaC22H13FN4O4S
Molecular Weight448.44 g/mol
Exact Mass448.06
IUPAC Name(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C22H13FN4O4S/c23-14-5-1-4-8-17(14)27-20(29)13(19(28)26-22(27)30)11-12-9-10-18(31-12)32-21-24-15-6-2-3-7-16(15)25-21/h1-11H,(H,24,25)(H,26,28,30)/b13-11+
InChIKeyBVCGEJZBGDARKR-ACCUITESSA-N
XLogP4.11
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 1338937) is (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Sc2nc3ccccc3[nH]2)o1.
What is the InChIKey of (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is BVCGEJZBGDARKR-ACCUITESSA-N. The full InChI is InChI=1S/C22H13FN4O4S/c23-14-5-1-4-8-17(14)27-20(29)13(19(28)26-22(27)30)11-12-9-10-18(31-12)32-21-24-15-6-2-3-7-16(15)25-21/h1-11H,(H,24,25)(H,26,28,30)/b13-11+.
What are the key properties of (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 448.44 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1338937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).