2-[(5-methyl-1H-imidazol-4-yl)methylidene]-3,4-dihydrodibenzothiophen-1-one

C17H14N2OS — CID 54254870

IUPAC2-[(5-methyl-1H-imidazol-4-yl)methylidene]-3,4-dihydrodibenzothiophen-1-one
SMILESCc1[nH]cnc1C=C1CCc2sc3ccccc3c2C1=O
InChIInChI=1S/C17H14N2OS/c1-10-13(19-9-18-10)8-11-6-7-15-16(17(11)20)12-4-2-3-5-14(12)21-15/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyQZIBOFJXBXSXEM-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.15
Rot. Bonds1

About 2-[(5-methyl-1H-imidazol-4-yl)methylidene]-3,4-dihydrodibenzothiophen-1-one

2-[(5-methyl-1H-imidazol-4-yl)methylidene]-3,4-dihydrodibenzothiophen-1-one (PubChem CID 54254870) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[(5-methyl-1H-imidazol-4-yl)methylidene]-3,4-dihydrodibenzothiophen-1-one.

Molecular Properties

Compound Name2-[(5-methyl-1H-imidazol-4-yl)methylidene]-3,4-dihydrodibenzothiophen-1-one
PubChem CID54254870
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name2-[(5-methyl-1H-imidazol-4-yl)methylidene]-3,4-dihydrodibenzothiophen-1-one
SMILESCc1[nH]cnc1C=C1CCc2sc3ccccc3c2C1=O
InChIInChI=1S/C17H14N2OS/c1-10-13(19-9-18-10)8-11-6-7-15-16(17(11)20)12-4-2-3-5-14(12)21-15/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyQZIBOFJXBXSXEM-UHFFFAOYSA-N
XLogP4.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-imidazol-4-yl)methylidene]-3,4-dihydrodibenzothiophen-1-one?
The IUPAC name of 2-[(5-methyl-1H-imidazol-4-yl)methylidene]-3,4-dihydrodibenzothiophen-1-one (CID 54254870) is 2-[(5-methyl-1H-imidazol-4-yl)methylidene]-3,4-dihydrodibenzothiophen-1-one.
What is the SMILES notation for 2-[(5-methyl-1H-imidazol-4-yl)methylidene]-3,4-dihydrodibenzothiophen-1-one?
The canonical SMILES for 2-[(5-methyl-1H-imidazol-4-yl)methylidene]-3,4-dihydrodibenzothiophen-1-one is Cc1[nH]cnc1C=C1CCc2sc3ccccc3c2C1=O.
What is the InChIKey of 2-[(5-methyl-1H-imidazol-4-yl)methylidene]-3,4-dihydrodibenzothiophen-1-one?
The InChIKey is QZIBOFJXBXSXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c1-10-13(19-9-18-10)8-11-6-7-15-16(17(11)20)12-4-2-3-5-14(12)21-15/h2-5,8-9H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[(5-methyl-1H-imidazol-4-yl)methylidene]-3,4-dihydrodibenzothiophen-1-one?
2-[(5-methyl-1H-imidazol-4-yl)methylidene]-3,4-dihydrodibenzothiophen-1-one has a molecular weight of 294.38 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-imidazol-4-yl)methylidene]-3,4-dihydrodibenzothiophen-1-one is sourced from PubChem (CID 54254870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).