5-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione

C20H18N2O4S — CID 126465385

IUPAC5-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(CC(=O)N2Cc3ccccc3OC(c3ccccc3)C2)S1
InChIInChI=1S/C20H18N2O4S/c23-18(10-17-19(24)21-20(25)27-17)22-11-14-8-4-5-9-15(14)26-16(12-22)13-6-2-1-3-7-13/h1-9,16-17H,10-12H2,(H,21,24,25)
InChIKeyBOAGVKUIHZSWPU-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.89
Rot. Bonds3

About 5-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione

5-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126465385) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 5-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID126465385
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name5-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(CC(=O)N2Cc3ccccc3OC(c3ccccc3)C2)S1
InChIInChI=1S/C20H18N2O4S/c23-18(10-17-19(24)21-20(25)27-17)22-11-14-8-4-5-9-15(14)26-16(12-22)13-6-2-1-3-7-13/h1-9,16-17H,10-12H2,(H,21,24,25)
InChIKeyBOAGVKUIHZSWPU-UHFFFAOYSA-N
XLogP2.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 126465385) is 5-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(CC(=O)N2Cc3ccccc3OC(c3ccccc3)C2)S1.
What is the InChIKey of 5-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BOAGVKUIHZSWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c23-18(10-17-19(24)21-20(25)27-17)22-11-14-8-4-5-9-15(14)26-16(12-22)13-6-2-1-3-7-13/h1-9,16-17H,10-12H2,(H,21,24,25).
What are the key properties of 5-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione?
5-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 382.44 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126465385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).