3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one

C16H12N2O3S — CID 10805055

IUPAC3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one
SMILESO=C1c2ccccc2S(=O)(=O)c2cc(C3=NCCN3)ccc21
InChIInChI=1S/C16H12N2O3S/c19-15-11-3-1-2-4-13(11)22(20,21)14-9-10(5-6-12(14)15)16-17-7-8-18-16/h1-6,9H,7-8H2,(H,17,18)
InChIKeyCDMBQEVEANEBOJ-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.41
Rot. Bonds1

About 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one

3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one (PubChem CID 10805055) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one
PubChem CID10805055
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one
SMILESO=C1c2ccccc2S(=O)(=O)c2cc(C3=NCCN3)ccc21
InChIInChI=1S/C16H12N2O3S/c19-15-11-3-1-2-4-13(11)22(20,21)14-9-10(5-6-12(14)15)16-17-7-8-18-16/h1-6,9H,7-8H2,(H,17,18)
InChIKeyCDMBQEVEANEBOJ-UHFFFAOYSA-N
XLogP1.41
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one (CID 10805055) is 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one is O=C1c2ccccc2S(=O)(=O)c2cc(C3=NCCN3)ccc21.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one?
The InChIKey is CDMBQEVEANEBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c19-15-11-3-1-2-4-13(11)22(20,21)14-9-10(5-6-12(14)15)16-17-7-8-18-16/h1-6,9H,7-8H2,(H,17,18).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one?
3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one has a molecular weight of 312.35 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 10805055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).