1-[(12-chloro-5,5-dioxo-13-phenyl-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl)methyl]pyrrolidine-2,5-dione

C21H17ClN2O4S2 — CID 22048187

IUPAC1-[(12-chloro-5,5-dioxo-13-phenyl-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl)methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cc1nc2sc3c(c2c(-c2ccccc2)c1Cl)CCS(=O)(=O)C3
InChIInChI=1S/C21H17ClN2O4S2/c22-20-14(10-24-16(25)6-7-17(24)26)23-21-19(18(20)12-4-2-1-3-5-12)13-8-9-30(27,28)11-15(13)29-21/h1-5H,6-11H2
InChIKeyUTIGJLZUNCZFFF-UHFFFAOYSA-N
MW460.96 g/mol
LogP3.74
Rot. Bonds3

About 1-[(12-chloro-5,5-dioxo-13-phenyl-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl)methyl]pyrrolidine-2,5-dione

1-[(12-chloro-5,5-dioxo-13-phenyl-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 22048187) has the molecular formula C21H17ClN2O4S2 and a molecular weight of 460.96 g/mol. Its IUPAC name is 1-[(12-chloro-5,5-dioxo-13-phenyl-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(12-chloro-5,5-dioxo-13-phenyl-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl)methyl]pyrrolidine-2,5-dione
PubChem CID22048187
Molecular FormulaC21H17ClN2O4S2
Molecular Weight460.96 g/mol
Exact Mass460.03
IUPAC Name1-[(12-chloro-5,5-dioxo-13-phenyl-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl)methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cc1nc2sc3c(c2c(-c2ccccc2)c1Cl)CCS(=O)(=O)C3
InChIInChI=1S/C21H17ClN2O4S2/c22-20-14(10-24-16(25)6-7-17(24)26)23-21-19(18(20)12-4-2-1-3-5-12)13-8-9-30(27,28)11-15(13)29-21/h1-5H,6-11H2
InChIKeyUTIGJLZUNCZFFF-UHFFFAOYSA-N
XLogP3.74
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(12-chloro-5,5-dioxo-13-phenyl-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl)methyl]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(12-chloro-5,5-dioxo-13-phenyl-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(12-chloro-5,5-dioxo-13-phenyl-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl)methyl]pyrrolidine-2,5-dione (CID 22048187) is 1-[(12-chloro-5,5-dioxo-13-phenyl-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(12-chloro-5,5-dioxo-13-phenyl-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(12-chloro-5,5-dioxo-13-phenyl-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl)methyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1Cc1nc2sc3c(c2c(-c2ccccc2)c1Cl)CCS(=O)(=O)C3.
What is the InChIKey of 1-[(12-chloro-5,5-dioxo-13-phenyl-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is UTIGJLZUNCZFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S2/c22-20-14(10-24-16(25)6-7-17(24)26)23-21-19(18(20)12-4-2-1-3-5-12)13-8-9-30(27,28)11-15(13)29-21/h1-5H,6-11H2.
What are the key properties of 1-[(12-chloro-5,5-dioxo-13-phenyl-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl)methyl]pyrrolidine-2,5-dione?
1-[(12-chloro-5,5-dioxo-13-phenyl-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 460.96 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(12-chloro-5,5-dioxo-13-phenyl-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 22048187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).