5-[2-hydroxy-4-[(5-oxo-6,7-dihydrobenzo[d][2]benzazepin-7-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C23H19N3O5S — CID 42629662

IUPAC5-[2-hydroxy-4-[(5-oxo-6,7-dihydrobenzo[d][2]benzazepin-7-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2ccc(CC3NC(=O)c4ccccc4-c4ccccc43)cc2O)S(=O)(=O)N1
InChIInChI=1S/C23H19N3O5S/c27-21-12-14(9-10-20(21)26-13-22(28)25-32(26,30)31)11-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)23(29)24-19/h1-10,12,19,27H,11,13H2,(H,24,29)(H,25,28)
InChIKeyYUILWSUYCPMPHG-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.27
Rot. Bonds3

About 5-[2-hydroxy-4-[(5-oxo-6,7-dihydrobenzo[d][2]benzazepin-7-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-hydroxy-4-[(5-oxo-6,7-dihydrobenzo[d][2]benzazepin-7-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 42629662) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is 5-[2-hydroxy-4-[(5-oxo-6,7-dihydrobenzo[d][2]benzazepin-7-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-hydroxy-4-[(5-oxo-6,7-dihydrobenzo[d][2]benzazepin-7-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID42629662
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Name5-[2-hydroxy-4-[(5-oxo-6,7-dihydrobenzo[d][2]benzazepin-7-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2ccc(CC3NC(=O)c4ccccc4-c4ccccc43)cc2O)S(=O)(=O)N1
InChIInChI=1S/C23H19N3O5S/c27-21-12-14(9-10-20(21)26-13-22(28)25-32(26,30)31)11-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)23(29)24-19/h1-10,12,19,27H,11,13H2,(H,24,29)(H,25,28)
InChIKeyYUILWSUYCPMPHG-UHFFFAOYSA-N
XLogP2.27
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-[(5-oxo-6,7-dihydrobenzo[d][2]benzazepin-7-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-hydroxy-4-[(5-oxo-6,7-dihydrobenzo[d][2]benzazepin-7-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 42629662) is 5-[2-hydroxy-4-[(5-oxo-6,7-dihydrobenzo[d][2]benzazepin-7-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-hydroxy-4-[(5-oxo-6,7-dihydrobenzo[d][2]benzazepin-7-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-hydroxy-4-[(5-oxo-6,7-dihydrobenzo[d][2]benzazepin-7-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2ccc(CC3NC(=O)c4ccccc4-c4ccccc43)cc2O)S(=O)(=O)N1.
What is the InChIKey of 5-[2-hydroxy-4-[(5-oxo-6,7-dihydrobenzo[d][2]benzazepin-7-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is YUILWSUYCPMPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c27-21-12-14(9-10-20(21)26-13-22(28)25-32(26,30)31)11-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)23(29)24-19/h1-10,12,19,27H,11,13H2,(H,24,29)(H,25,28).
What are the key properties of 5-[2-hydroxy-4-[(5-oxo-6,7-dihydrobenzo[d][2]benzazepin-7-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-hydroxy-4-[(5-oxo-6,7-dihydrobenzo[d][2]benzazepin-7-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 449.49 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-4-[(5-oxo-6,7-dihydrobenzo[d][2]benzazepin-7-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 42629662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).