5-methyl-2-(4-methylphenyl)-6,6-dioxo-[1]benzothiolo[3,2-e]isoindole-1,3-dione

C22H15NO4S — CID 19808788

IUPAC5-methyl-2-(4-methylphenyl)-6,6-dioxo-[1]benzothiolo[3,2-e]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3cc(C)c4c(c3C2=O)-c2ccccc2S4(=O)=O)cc1
InChIInChI=1S/C22H15NO4S/c1-12-7-9-14(10-8-12)23-21(24)16-11-13(2)20-18(19(16)22(23)25)15-5-3-4-6-17(15)28(20,26)27/h3-11H,1-2H3
InChIKeyOKBVRPBVYARRGK-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.92
Rot. Bonds1

About 5-methyl-2-(4-methylphenyl)-6,6-dioxo-[1]benzothiolo[3,2-e]isoindole-1,3-dione

5-methyl-2-(4-methylphenyl)-6,6-dioxo-[1]benzothiolo[3,2-e]isoindole-1,3-dione (PubChem CID 19808788) has the molecular formula C22H15NO4S and a molecular weight of 389.43 g/mol. Its IUPAC name is 5-methyl-2-(4-methylphenyl)-6,6-dioxo-[1]benzothiolo[3,2-e]isoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-(4-methylphenyl)-6,6-dioxo-[1]benzothiolo[3,2-e]isoindole-1,3-dione
PubChem CID19808788
Molecular FormulaC22H15NO4S
Molecular Weight389.43 g/mol
Exact Mass389.07
IUPAC Name5-methyl-2-(4-methylphenyl)-6,6-dioxo-[1]benzothiolo[3,2-e]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3cc(C)c4c(c3C2=O)-c2ccccc2S4(=O)=O)cc1
InChIInChI=1S/C22H15NO4S/c1-12-7-9-14(10-8-12)23-21(24)16-11-13(2)20-18(19(16)22(23)25)15-5-3-4-6-17(15)28(20,26)27/h3-11H,1-2H3
InChIKeyOKBVRPBVYARRGK-UHFFFAOYSA-N
XLogP3.92
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylphenyl)-6,6-dioxo-[1]benzothiolo[3,2-e]isoindole-1,3-dione?
The IUPAC name of 5-methyl-2-(4-methylphenyl)-6,6-dioxo-[1]benzothiolo[3,2-e]isoindole-1,3-dione (CID 19808788) is 5-methyl-2-(4-methylphenyl)-6,6-dioxo-[1]benzothiolo[3,2-e]isoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-(4-methylphenyl)-6,6-dioxo-[1]benzothiolo[3,2-e]isoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-(4-methylphenyl)-6,6-dioxo-[1]benzothiolo[3,2-e]isoindole-1,3-dione is Cc1ccc(N2C(=O)c3cc(C)c4c(c3C2=O)-c2ccccc2S4(=O)=O)cc1.
What is the InChIKey of 5-methyl-2-(4-methylphenyl)-6,6-dioxo-[1]benzothiolo[3,2-e]isoindole-1,3-dione?
The InChIKey is OKBVRPBVYARRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4S/c1-12-7-9-14(10-8-12)23-21(24)16-11-13(2)20-18(19(16)22(23)25)15-5-3-4-6-17(15)28(20,26)27/h3-11H,1-2H3.
What are the key properties of 5-methyl-2-(4-methylphenyl)-6,6-dioxo-[1]benzothiolo[3,2-e]isoindole-1,3-dione?
5-methyl-2-(4-methylphenyl)-6,6-dioxo-[1]benzothiolo[3,2-e]isoindole-1,3-dione has a molecular weight of 389.43 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylphenyl)-6,6-dioxo-[1]benzothiolo[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 19808788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).