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

C17H14N2O3S — CID 10520171

IUPAC3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one
SMILESCC1CN=C(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)N1
InChIInChI=1S/C17H14N2O3S/c1-10-9-18-17(19-10)11-6-7-13-15(8-11)23(21,22)14-5-3-2-4-12(14)16(13)20/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyXOUGUXJTVDMPQN-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.80
Rot. Bonds1

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

3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one (PubChem CID 10520171) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one
PubChem CID10520171
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one
SMILESCC1CN=C(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)N1
InChIInChI=1S/C17H14N2O3S/c1-10-9-18-17(19-10)11-6-7-13-15(8-11)23(21,22)14-5-3-2-4-12(14)16(13)20/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyXOUGUXJTVDMPQN-UHFFFAOYSA-N
XLogP1.80
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one (CID 10520171) is 3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one is CC1CN=C(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)N1.
What is the InChIKey of 3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one?
The InChIKey is XOUGUXJTVDMPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-10-9-18-17(19-10)11-6-7-13-15(8-11)23(21,22)14-5-3-2-4-12(14)16(13)20/h2-8,10H,9H2,1H3,(H,18,19).
What are the key properties of 3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one?
3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one has a molecular weight of 326.38 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 10520171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).