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

C20H18N2O4S — CID 45207640

IUPAC3-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)CSC1=O)N1Cc2ccccc2OC(c2ccccc2)C1
InChIInChI=1S/C20H18N2O4S/c23-18(12-22-19(24)13-27-20(22)25)21-10-15-8-4-5-9-16(15)26-17(11-21)14-6-2-1-3-7-14/h1-9,17H,10-13H2
InChIKeyMKXJNQKRCJMSGB-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.84
Rot. Bonds3

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

3-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 45207640) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID45207640
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name3-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)CSC1=O)N1Cc2ccccc2OC(c2ccccc2)C1
InChIInChI=1S/C20H18N2O4S/c23-18(12-22-19(24)13-27-20(22)25)21-10-15-8-4-5-9-16(15)26-17(11-21)14-6-2-1-3-7-14/h1-9,17H,10-13H2
InChIKeyMKXJNQKRCJMSGB-UHFFFAOYSA-N
XLogP2.84
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
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 3-[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 3-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 45207640) is 3-[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 3-[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 3-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)CSC1=O)N1Cc2ccccc2OC(c2ccccc2)C1.
What is the InChIKey of 3-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MKXJNQKRCJMSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c23-18(12-22-19(24)13-27-20(22)25)21-10-15-8-4-5-9-16(15)26-17(11-21)14-6-2-1-3-7-14/h1-9,17H,10-13H2.
What are the key properties of 3-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione?
3-[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 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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 45207640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).