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

C19H17N3O5S — CID 68555990

IUPAC5-[2-hydroxy-4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2ccc(CC3C=Cc4ccccc4C(=O)N3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C19H17N3O5S/c23-17-10-12(5-8-16(17)22-11-18(24)21-28(22,26)27)9-14-7-6-13-3-1-2-4-15(13)19(25)20-14/h1-8,10,14,23H,9,11H2,(H,20,25)(H,21,24)
InChIKeyAJCLGITYXBNTOX-UHFFFAOYSA-N
MW399.43 g/mol
LogP0.94
Rot. Bonds3

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

5-[2-hydroxy-4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 68555990) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is 5-[2-hydroxy-4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-hydroxy-4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID68555990
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name5-[2-hydroxy-4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2ccc(CC3C=Cc4ccccc4C(=O)N3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C19H17N3O5S/c23-17-10-12(5-8-16(17)22-11-18(24)21-28(22,26)27)9-14-7-6-13-3-1-2-4-15(13)19(25)20-14/h1-8,10,14,23H,9,11H2,(H,20,25)(H,21,24)
InChIKeyAJCLGITYXBNTOX-UHFFFAOYSA-N
XLogP0.94
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 50.94
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-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-hydroxy-4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 68555990) is 5-[2-hydroxy-4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-hydroxy-4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-hydroxy-4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2ccc(CC3C=Cc4ccccc4C(=O)N3)cc2O)S(=O)(=O)N1.
What is the InChIKey of 5-[2-hydroxy-4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is AJCLGITYXBNTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c23-17-10-12(5-8-16(17)22-11-18(24)21-28(22,26)27)9-14-7-6-13-3-1-2-4-15(13)19(25)20-14/h1-8,10,14,23H,9,11H2,(H,20,25)(H,21,24).
What are the key properties of 5-[2-hydroxy-4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-hydroxy-4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 399.43 g/mol, XLogP of 0.94, 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-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 68555990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).