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

C16H10N4O4S — CID 2225582

IUPAC5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1
InChIInChI=1S/C16H10N4O4S/c21-13-9(14(22)20-15(23)19-13)7-8-5-6-12(24-8)25-16-17-10-3-1-2-4-11(10)18-16/h1-7H,(H,17,18)(H2,19,20,21,22,23)
InChIKeyOCOJRWXBHAHGMM-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.06
Rot. Bonds3

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

5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2225582) has the molecular formula C16H10N4O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2225582
Molecular FormulaC16H10N4O4S
Molecular Weight354.35 g/mol
Exact Mass354.04
IUPAC Name5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1
InChIInChI=1S/C16H10N4O4S/c21-13-9(14(22)20-15(23)19-13)7-8-5-6-12(24-8)25-16-17-10-3-1-2-4-11(10)18-16/h1-7H,(H,17,18)(H2,19,20,21,22,23)
InChIKeyOCOJRWXBHAHGMM-UHFFFAOYSA-N
XLogP2.06
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.06
H-Bond Donors ≤ 53
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 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2225582) is 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1.
What is the InChIKey of 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is OCOJRWXBHAHGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4S/c21-13-9(14(22)20-15(23)19-13)7-8-5-6-12(24-8)25-16-17-10-3-1-2-4-11(10)18-16/h1-7H,(H,17,18)(H2,19,20,21,22,23).
What are the key properties of 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 354.35 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2225582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).