6-(4,5-dihydro-1H-imidazol-2-yl)-2-ethyl-10,10-dioxothioxanthen-9-one

C18H16N2O3S — CID 10807069

IUPAC6-(4,5-dihydro-1H-imidazol-2-yl)-2-ethyl-10,10-dioxothioxanthen-9-one
SMILESCCc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIInChI=1S/C18H16N2O3S/c1-2-11-3-6-15-14(9-11)17(21)13-5-4-12(18-19-7-8-20-18)10-16(13)24(15,22)23/h3-6,9-10H,2,7-8H2,1H3,(H,19,20)
InChIKeyKTXCGNNZCACTOF-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.98
Rot. Bonds2

About 6-(4,5-dihydro-1H-imidazol-2-yl)-2-ethyl-10,10-dioxothioxanthen-9-one

6-(4,5-dihydro-1H-imidazol-2-yl)-2-ethyl-10,10-dioxothioxanthen-9-one (PubChem CID 10807069) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 6-(4,5-dihydro-1H-imidazol-2-yl)-2-ethyl-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name6-(4,5-dihydro-1H-imidazol-2-yl)-2-ethyl-10,10-dioxothioxanthen-9-one
PubChem CID10807069
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name6-(4,5-dihydro-1H-imidazol-2-yl)-2-ethyl-10,10-dioxothioxanthen-9-one
SMILESCCc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIInChI=1S/C18H16N2O3S/c1-2-11-3-6-15-14(9-11)17(21)13-5-4-12(18-19-7-8-20-18)10-16(13)24(15,22)23/h3-6,9-10H,2,7-8H2,1H3,(H,19,20)
InChIKeyKTXCGNNZCACTOF-UHFFFAOYSA-N
XLogP1.98
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-ethyl-10,10-dioxothioxanthen-9-one?
The IUPAC name of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-ethyl-10,10-dioxothioxanthen-9-one (CID 10807069) is 6-(4,5-dihydro-1H-imidazol-2-yl)-2-ethyl-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 6-(4,5-dihydro-1H-imidazol-2-yl)-2-ethyl-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 6-(4,5-dihydro-1H-imidazol-2-yl)-2-ethyl-10,10-dioxothioxanthen-9-one is CCc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O.
What is the InChIKey of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-ethyl-10,10-dioxothioxanthen-9-one?
The InChIKey is KTXCGNNZCACTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-2-11-3-6-15-14(9-11)17(21)13-5-4-12(18-19-7-8-20-18)10-16(13)24(15,22)23/h3-6,9-10H,2,7-8H2,1H3,(H,19,20).
What are the key properties of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-ethyl-10,10-dioxothioxanthen-9-one?
6-(4,5-dihydro-1H-imidazol-2-yl)-2-ethyl-10,10-dioxothioxanthen-9-one has a molecular weight of 340.40 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dihydro-1H-imidazol-2-yl)-2-ethyl-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 10807069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).