3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-6-(trifluoromethyl)thioxanthen-9-one

C17H11F3N2O3S — CID 10523800

IUPAC3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-6-(trifluoromethyl)thioxanthen-9-one
SMILESO=C1c2ccc(C3=NCCN3)cc2S(=O)(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H11F3N2O3S/c18-17(19,20)10-2-4-12-14(8-10)26(24,25)13-7-9(16-21-5-6-22-16)1-3-11(13)15(12)23/h1-4,7-8H,5-6H2,(H,21,22)
InChIKeyZIPFRSSTCLZJAM-UHFFFAOYSA-N
MW380.35 g/mol
LogP2.43
Rot. Bonds1

About 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-6-(trifluoromethyl)thioxanthen-9-one

3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-6-(trifluoromethyl)thioxanthen-9-one (PubChem CID 10523800) has the molecular formula C17H11F3N2O3S and a molecular weight of 380.35 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-6-(trifluoromethyl)thioxanthen-9-one.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-6-(trifluoromethyl)thioxanthen-9-one
PubChem CID10523800
Molecular FormulaC17H11F3N2O3S
Molecular Weight380.35 g/mol
Exact Mass380.04
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-6-(trifluoromethyl)thioxanthen-9-one
SMILESO=C1c2ccc(C3=NCCN3)cc2S(=O)(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H11F3N2O3S/c18-17(19,20)10-2-4-12-14(8-10)26(24,25)13-7-9(16-21-5-6-22-16)1-3-11(13)15(12)23/h1-4,7-8H,5-6H2,(H,21,22)
InChIKeyZIPFRSSTCLZJAM-UHFFFAOYSA-N
XLogP2.43
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 52.43
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-dioxo-6-(trifluoromethyl)thioxanthen-9-one?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-6-(trifluoromethyl)thioxanthen-9-one (CID 10523800) is 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-6-(trifluoromethyl)thioxanthen-9-one.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-6-(trifluoromethyl)thioxanthen-9-one?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-6-(trifluoromethyl)thioxanthen-9-one is O=C1c2ccc(C3=NCCN3)cc2S(=O)(=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-6-(trifluoromethyl)thioxanthen-9-one?
The InChIKey is ZIPFRSSTCLZJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3S/c18-17(19,20)10-2-4-12-14(8-10)26(24,25)13-7-9(16-21-5-6-22-16)1-3-11(13)15(12)23/h1-4,7-8H,5-6H2,(H,21,22).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-6-(trifluoromethyl)thioxanthen-9-one?
3-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-6-(trifluoromethyl)thioxanthen-9-one has a molecular weight of 380.35 g/mol, XLogP of 2.43, 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-dioxo-6-(trifluoromethyl)thioxanthen-9-one is sourced from PubChem (CID 10523800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).