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

C19H17N3O3S — CID 10761475

IUPAC6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-2-(prop-2-enylamino)thioxanthen-9-one
SMILESC=CCNc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIInChI=1S/C19H17N3O3S/c1-2-7-20-13-4-6-16-15(11-13)18(23)14-5-3-12(19-21-8-9-22-19)10-17(14)26(16,24)25/h2-6,10-11,20H,1,7-9H2,(H,21,22)
InChIKeyIPOXGVVGQZDCEX-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.01
Rot. Bonds4

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

6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-2-(prop-2-enylamino)thioxanthen-9-one (PubChem CID 10761475) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-2-(prop-2-enylamino)thioxanthen-9-one.

Molecular Properties

Compound Name6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-2-(prop-2-enylamino)thioxanthen-9-one
PubChem CID10761475
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-2-(prop-2-enylamino)thioxanthen-9-one
SMILESC=CCNc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIInChI=1S/C19H17N3O3S/c1-2-7-20-13-4-6-16-15(11-13)18(23)14-5-3-12(19-21-8-9-22-19)10-17(14)26(16,24)25/h2-6,10-11,20H,1,7-9H2,(H,21,22)
InChIKeyIPOXGVVGQZDCEX-UHFFFAOYSA-N
XLogP2.01
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-2-(prop-2-enylamino)thioxanthen-9-one?
The IUPAC name of 6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-2-(prop-2-enylamino)thioxanthen-9-one (CID 10761475) is 6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-2-(prop-2-enylamino)thioxanthen-9-one.
What is the SMILES notation for 6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-2-(prop-2-enylamino)thioxanthen-9-one?
The canonical SMILES for 6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-2-(prop-2-enylamino)thioxanthen-9-one is C=CCNc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O.
What is the InChIKey of 6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-2-(prop-2-enylamino)thioxanthen-9-one?
The InChIKey is IPOXGVVGQZDCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-2-7-20-13-4-6-16-15(11-13)18(23)14-5-3-12(19-21-8-9-22-19)10-17(14)26(16,24)25/h2-6,10-11,20H,1,7-9H2,(H,21,22).
What are the key properties of 6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-2-(prop-2-enylamino)thioxanthen-9-one?
6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-2-(prop-2-enylamino)thioxanthen-9-one has a molecular weight of 367.43 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-2-(prop-2-enylamino)thioxanthen-9-one is sourced from PubChem (CID 10761475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).