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

C57H57N9O15S3 — CID 87690531

IUPAC5-[2-hydroxy-4-[[(3R)-1-oxo-2,3,4,5-tetrahydro-2-benzazepin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-1-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-5-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CCc2ccccc2C(Cc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)N1.O=C1CN(c2ccc(CC3C(=O)NCCc4ccccc43)cc2O)S(=O)(=O)N1.O=C1CN(c2ccc(C[C@H]3CCc4ccccc4C(=O)N3)cc2O)S(=O)(=O)N1
InChIInChI=1S/3C19H19N3O5S/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;23-17-10-12(5-7-16(17)22-11-19(25)21-28(22,26)27)9-15-14-4-2-1-3-13(14)6-8-18(24)20-15;23-17-10-12(5-6-16(17)22-11-18(24)21-28(22,26)27)9-15-14-4-2-1-3-13(14)7-8-20-19(15)25/h1-5,8,10,14,23H,6-7,9,11H2,(H,20,25)(H,21,24);1-5,7,10,15,23H,6,8-9,11H2,(H,20,24)(H,21,25);1-6,10,15,23H,7-9,11H2,(H,20,25)(H,21,24)/t14-;;/m1../s1
InChIKeyHPKFLYIKILXVCU-FMOMHUKBSA-N
MW1204.33 g/mol
LogP2.35
Rot. Bonds9

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

5-[2-hydroxy-4-[[(3R)-1-oxo-2,3,4,5-tetrahydro-2-benzazepin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-1-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-5-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 87690531) has the molecular formula C57H57N9O15S3 and a molecular weight of 1204.33 g/mol. Its IUPAC name is 5-[2-hydroxy-4-[[(3R)-1-oxo-2,3,4,5-tetrahydro-2-benzazepin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-1-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-5-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-hydroxy-4-[[(3R)-1-oxo-2,3,4,5-tetrahydro-2-benzazepin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-1-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-5-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID87690531
Molecular FormulaC57H57N9O15S3
Molecular Weight1204.33 g/mol
Exact Mass1203.31
IUPAC Name5-[2-hydroxy-4-[[(3R)-1-oxo-2,3,4,5-tetrahydro-2-benzazepin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-1-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-5-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CCc2ccccc2C(Cc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)N1.O=C1CN(c2ccc(CC3C(=O)NCCc4ccccc43)cc2O)S(=O)(=O)N1.O=C1CN(c2ccc(C[C@H]3CCc4ccccc4C(=O)N3)cc2O)S(=O)(=O)N1
InChIInChI=1S/3C19H19N3O5S/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;23-17-10-12(5-7-16(17)22-11-19(25)21-28(22,26)27)9-15-14-4-2-1-3-13(14)6-8-18(24)20-15;23-17-10-12(5-6-16(17)22-11-18(24)21-28(22,26)27)9-15-14-4-2-1-3-13(14)7-8-20-19(15)25/h1-5,8,10,14,23H,6-7,9,11H2,(H,20,25)(H,21,24);1-5,7,10,15,23H,6,8-9,11H2,(H,20,24)(H,21,25);1-6,10,15,23H,7-9,11H2,(H,20,25)(H,21,24)/t14-;;/m1../s1
InChIKeyHPKFLYIKILXVCU-FMOMHUKBSA-N
XLogP2.35
TPSA347.43 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.33
LogP ≤ 52.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 5-[2-hydroxy-4-[[(3R)-1-oxo-2,3,4,5-tetrahydro-2-benzazepin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-1-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-5-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-[[(3R)-1-oxo-2,3,4,5-tetrahydro-2-benzazepin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-1-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-5-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-hydroxy-4-[[(3R)-1-oxo-2,3,4,5-tetrahydro-2-benzazepin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-1-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-5-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 87690531) is 5-[2-hydroxy-4-[[(3R)-1-oxo-2,3,4,5-tetrahydro-2-benzazepin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-1-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-5-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-hydroxy-4-[[(3R)-1-oxo-2,3,4,5-tetrahydro-2-benzazepin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-1-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-5-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-hydroxy-4-[[(3R)-1-oxo-2,3,4,5-tetrahydro-2-benzazepin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-1-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-5-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CCc2ccccc2C(Cc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)N1.O=C1CN(c2ccc(CC3C(=O)NCCc4ccccc43)cc2O)S(=O)(=O)N1.O=C1CN(c2ccc(C[C@H]3CCc4ccccc4C(=O)N3)cc2O)S(=O)(=O)N1.
What is the InChIKey of 5-[2-hydroxy-4-[[(3R)-1-oxo-2,3,4,5-tetrahydro-2-benzazepin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-1-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-5-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is HPKFLYIKILXVCU-FMOMHUKBSA-N. The full InChI is InChI=1S/3C19H19N3O5S/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;23-17-10-12(5-7-16(17)22-11-19(25)21-28(22,26)27)9-15-14-4-2-1-3-13(14)6-8-18(24)20-15;23-17-10-12(5-6-16(17)22-11-18(24)21-28(22,26)27)9-15-14-4-2-1-3-13(14)7-8-20-19(15)25/h1-5,8,10,14,23H,6-7,9,11H2,(H,20,25)(H,21,24);1-5,7,10,15,23H,6,8-9,11H2,(H,20,24)(H,21,25);1-6,10,15,23H,7-9,11H2,(H,20,25)(H,21,24)/t14-;;/m1../s1.
What are the key properties of 5-[2-hydroxy-4-[[(3R)-1-oxo-2,3,4,5-tetrahydro-2-benzazepin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-1-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-5-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-hydroxy-4-[[(3R)-1-oxo-2,3,4,5-tetrahydro-2-benzazepin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-1-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-5-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 1204.33 g/mol, XLogP of 2.35, 9 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-4-[[(3R)-1-oxo-2,3,4,5-tetrahydro-2-benzazepin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-1-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-5-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 87690531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).