Azetidin-2-one;bis(4H-1,4-benzothiazin-3-one);5H-2,1,5-benzoxathiazepin-4-one;bis(4H-1,4-benzoxazin-3-one);1,4-diazepan-2-one;1,4-diazepan-5-one;bis(1,3-dihydroindol-2-one);bis(2,4-dihydro-1H-isoquinolin-3-one);bis(3,4-dihydro-2H-isoquinolin-1-one);tris(3,4-dihydro-1H-quinolin-2-one);1,1-dioxo-4H-1λ6,4-benzothiazin-3-one;ethane;1-oxo-4H-1λ4,4-benzothiazin-3-one;bis(1H-quinolin-2-one)
C208H291N23O27S5 — CID 159737123
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACazetidin-2-one;bis(4H-1,4-benzothiazin-3-one);5H-2,1,5-benzoxathiazepin-4-one;bis(4H-1,4-benzoxazin-3-one);1,4-diazepan-2-one;1,4-diazepan-5-one;bis(1,3-dihydroindol-2-one);bis(2,4-dihydro-1H-isoquinolin-3-one);bis(3,4-dihydro-2H-isoquinolin-1-one);tris(3,4-dihydro-1H-quinolin-2-one);1,1-dioxo-4H-1λ6,4-benzothiazin-3-one;ethane;1-oxo-4H-1λ4,4-benzothiazin-3-one;bis(1H-quinolin-2-one)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CCN1.O=C1CCNCCN1.O=C1CCc2ccccc2N1.O=C1CCc2ccccc2N1.O=C1CCc2ccccc2N1.O=C1CNCCCN1.O=C1COSc2ccccc2N1.O=C1COc2ccccc2N1.O=C1COc2ccccc2N1.O=C1CS(=O)(=O)c2ccccc2N1.O=C1CS(=O)c2ccccc2N1.O=C1CSc2ccccc2N1.O=C1CSc2ccccc2N1.O=C1Cc2ccccc2CN1.O=C1Cc2ccccc2CN1.O=C1Cc2ccccc2N1.O=C1Cc2ccccc2N1.O=C1NCCc2ccccc21.O=C1NCCc2ccccc21.O=c1ccc2ccccc2[nH]1.O=c1ccc2ccccc2[nH]1
InChIInChI=1S/7C9H9NO.2C9H7NO.C8H7NO3S.2C8H7NO2S.2C8H7NO2.2C8H7NOS.2C8H7NO.2C5H10N2O.C3H5NO.21C2H6/c2*11-9-5-7-3-1-2-4-8(7)6-10-9;2*11-9-8-4-2-1-3-7(8)5-6-10-9;5*11-9-6-5-7-3-1-2-4-8(7)10-9;10-8-5-13(11,12)7-4-2-1-3-6(7)9-8;10-8-5-12(11)7-4-2-1-3-6(7)9-8;10-8-5-11-12-7-4-2-1-3-6(7)9-8;4*10-8-5-11-7-4-2-1-3-6(7)9-8;2*10-8-5-6-3-1-2-4-7(6)9-8;8-5-1-2-6-3-4-7-5;8-5-4-6-2-1-3-7-5;5-3-1-2-4-3;21*1-2/h7*1-4H,5-6H2,(H,10,11);2*1-6H,(H,10,11);1-4H,5H2,(H,9,10);2*1-4H,5H2,(H,9,10);4*1-4H,5H2,(H,9,10);2*1-4H,5H2,(H,9,10);2*6H,1-4H2,(H,7,8);1-2H2,(H,4,5);21*1-2H3
InChIKeyNBZBWZYCVVGMHF-UHFFFAOYSA-N
MW3706.08 g/mol
LogP41.36
Rot. Bonds
About Azetidin-2-one;bis(4H-1,4-benzothiazin-3-one);5H-2,1,5-benzoxathiazepin-4-one;bis(4H-1,4-benzoxazin-3-one);1,4-diazepan-2-one;1,4-diazepan-5-one;bis(1,3-dihydroindol-2-one);bis(2,4-dihydro-1H-isoquinolin-3-one);bis(3,4-dihydro-2H-isoquinolin-1-one);tris(3,4-dihydro-1H-quinolin-2-one);1,1-dioxo-4H-1λ6,4-benzothiazin-3-one;ethane;1-oxo-4H-1λ4,4-benzothiazin-3-one;bis(1H-quinolin-2-one)
Azetidin-2-one;bis(4H-1,4-benzothiazin-3-one);5H-2,1,5-benzoxathiazepin-4-one;bis(4H-1,4-benzoxazin-3-one);1,4-diazepan-2-one;1,4-diazepan-5-one;bis(1,3-dihydroindol-2-one);bis(2,4-dihydro-1H-isoquinolin-3-one);bis(3,4-dihydro-2H-isoquinolin-1-one);tris(3,4-dihydro-1H-quinolin-2-one);1,1-dioxo-4H-1λ6,4-benzothiazin-3-one;ethane;1-oxo-4H-1λ4,4-benzothiazin-3-one;bis(1H-quinolin-2-one) (PubChem CID 159737123) has the molecular formula C208H291N23O27S5 and a molecular weight of 3706.08 g/mol. Its IUPAC name is azetidin-2-one;bis(4H-1,4-benzothiazin-3-one);5H-2,1,5-benzoxathiazepin-4-one;bis(4H-1,4-benzoxazin-3-one);1,4-diazepan-2-one;1,4-diazepan-5-one;bis(1,3-dihydroindol-2-one);bis(2,4-dihydro-1H-isoquinolin-3-one);bis(3,4-dihydro-2H-isoquinolin-1-one);tris(3,4-dihydro-1H-quinolin-2-one);1,1-dioxo-4H-1λ6,4-benzothiazin-3-one;ethane;1-oxo-4H-1λ4,4-benzothiazin-3-one;bis(1H-quinolin-2-one).
Molecular Properties
| Compound Name | Azetidin-2-one;bis(4H-1,4-benzothiazin-3-one);5H-2,1,5-benzoxathiazepin-4-one;bis(4H-1,4-benzoxazin-3-one);1,4-diazepan-2-one;1,4-diazepan-5-one;bis(1,3-dihydroindol-2-one);bis(2,4-dihydro-1H-isoquinolin-3-one);bis(3,4-dihydro-2H-isoquinolin-1-one);tris(3,4-dihydro-1H-quinolin-2-one);1,1-dioxo-4H-1λ6,4-benzothiazin-3-one;ethane;1-oxo-4H-1λ4,4-benzothiazin-3-one;bis(1H-quinolin-2-one) |
|---|---|
| PubChem CID | 159737123 |
| Molecular Formula | C208H291N23O27S5 |
| Molecular Weight | 3706.08 g/mol |
| Exact Mass | 3703.07 |
| IUPAC Name | azetidin-2-one;bis(4H-1,4-benzothiazin-3-one);5H-2,1,5-benzoxathiazepin-4-one;bis(4H-1,4-benzoxazin-3-one);1,4-diazepan-2-one;1,4-diazepan-5-one;bis(1,3-dihydroindol-2-one);bis(2,4-dihydro-1H-isoquinolin-3-one);bis(3,4-dihydro-2H-isoquinolin-1-one);tris(3,4-dihydro-1H-quinolin-2-one);1,1-dioxo-4H-1λ6,4-benzothiazin-3-one;ethane;1-oxo-4H-1λ4,4-benzothiazin-3-one;bis(1H-quinolin-2-one) |
| SMILES | CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CCN1.O=C1CCNCCN1.O=C1CCc2ccccc2N1.O=C1CCc2ccccc2N1.O=C1CCc2ccccc2N1.O=C1CNCCCN1.O=C1COSc2ccccc2N1.O=C1COc2ccccc2N1.O=C1COc2ccccc2N1.O=C1CS(=O)(=O)c2ccccc2N1.O=C1CS(=O)c2ccccc2N1.O=C1CSc2ccccc2N1.O=C1CSc2ccccc2N1.O=C1Cc2ccccc2CN1.O=C1Cc2ccccc2CN1.O=C1Cc2ccccc2N1.O=C1Cc2ccccc2N1.O=C1NCCc2ccccc21.O=C1NCCc2ccccc21.O=c1ccc2ccccc2[nH]1.O=c1ccc2ccccc2[nH]1 |
| InChI | InChI=1S/7C9H9NO.2C9H7NO.C8H7NO3S.2C8H7NO2S.2C8H7NO2.2C8H7NOS.2C8H7NO.2C5H10N2O.C3H5NO.21C2H6/c2*11-9-5-7-3-1-2-4-8(7)6-10-9;2*11-9-8-4-2-1-3-7(8)5-6-10-9;5*11-9-6-5-7-3-1-2-4-8(7)10-9;10-8-5-13(11,12)7-4-2-1-3-6(7)9-8;10-8-5-12(11)7-4-2-1-3-6(7)9-8;10-8-5-11-12-7-4-2-1-3-6(7)9-8;4*10-8-5-11-7-4-2-1-3-6(7)9-8;2*10-8-5-6-3-1-2-4-7(6)9-8;8-5-1-2-6-3-4-7-5;8-5-4-6-2-1-3-7-5;5-3-1-2-4-3;21*1-2/h7*1-4H,5-6H2,(H,10,11);2*1-6H,(H,10,11);1-4H,5H2,(H,9,10);2*1-4H,5H2,(H,9,10);4*1-4H,5H2,(H,9,10);2*1-4H,5H2,(H,9,10);2*6H,1-4H2,(H,7,8);1-2H2,(H,4,5);21*1-2H3 |
| InChIKey | NBZBWZYCVVGMHF-UHFFFAOYSA-N |
| XLogP | 41.36 |
| TPSA | 721.58 Ų |
| H-Bond Donors | 23 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | |
| Heavy Atoms | 263 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3706.08 |
| LogP ≤ 5 | 41.36 |
| H-Bond Donors ≤ 5 | 23 |
| H-Bond Acceptors ≤ 10 | 32 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Azetidin-2-one;bis(4H-1,4-benzothiazin-3-one);5H-2,1,5-benzoxathiazepin-4-one;bis(4H-1,4-benzoxazin-3-one);1,4-diazepan-2-one;1,4-diazepan-5-one;bis(1,3-dihydroindol-2-one);bis(2,4-dihydro-1H-isoquinolin-3-one);bis(3,4-dihydro-2H-isoquinolin-1-one);tris(3,4-dihydro-1H-quinolin-2-one);1,1-dioxo-4H-1λ6,4-benzothiazin-3-one;ethane;1-oxo-4H-1λ4,4-benzothiazin-3-one;bis(1H-quinolin-2-one)?
The IUPAC name of Azetidin-2-one;bis(4H-1,4-benzothiazin-3-one);5H-2,1,5-benzoxathiazepin-4-one;bis(4H-1,4-benzoxazin-3-one);1,4-diazepan-2-one;1,4-diazepan-5-one;bis(1,3-dihydroindol-2-one);bis(2,4-dihydro-1H-isoquinolin-3-one);bis(3,4-dihydro-2H-isoquinolin-1-one);tris(3,4-dihydro-1H-quinolin-2-one);1,1-dioxo-4H-1λ6,4-benzothiazin-3-one;ethane;1-oxo-4H-1λ4,4-benzothiazin-3-one;bis(1H-quinolin-2-one) (CID 159737123) is azetidin-2-one;bis(4H-1,4-benzothiazin-3-one);5H-2,1,5-benzoxathiazepin-4-one;bis(4H-1,4-benzoxazin-3-one);1,4-diazepan-2-one;1,4-diazepan-5-one;bis(1,3-dihydroindol-2-one);bis(2,4-dihydro-1H-isoquinolin-3-one);bis(3,4-dihydro-2H-isoquinolin-1-one);tris(3,4-dihydro-1H-quinolin-2-one);1,1-dioxo-4H-1λ6,4-benzothiazin-3-one;ethane;1-oxo-4H-1λ4,4-benzothiazin-3-one;bis(1H-quinolin-2-one).
What is the SMILES notation for Azetidin-2-one;bis(4H-1,4-benzothiazin-3-one);5H-2,1,5-benzoxathiazepin-4-one;bis(4H-1,4-benzoxazin-3-one);1,4-diazepan-2-one;1,4-diazepan-5-one;bis(1,3-dihydroindol-2-one);bis(2,4-dihydro-1H-isoquinolin-3-one);bis(3,4-dihydro-2H-isoquinolin-1-one);tris(3,4-dihydro-1H-quinolin-2-one);1,1-dioxo-4H-1λ6,4-benzothiazin-3-one;ethane;1-oxo-4H-1λ4,4-benzothiazin-3-one;bis(1H-quinolin-2-one)?
The canonical SMILES for Azetidin-2-one;bis(4H-1,4-benzothiazin-3-one);5H-2,1,5-benzoxathiazepin-4-one;bis(4H-1,4-benzoxazin-3-one);1,4-diazepan-2-one;1,4-diazepan-5-one;bis(1,3-dihydroindol-2-one);bis(2,4-dihydro-1H-isoquinolin-3-one);bis(3,4-dihydro-2H-isoquinolin-1-one);tris(3,4-dihydro-1H-quinolin-2-one);1,1-dioxo-4H-1λ6,4-benzothiazin-3-one;ethane;1-oxo-4H-1λ4,4-benzothiazin-3-one;bis(1H-quinolin-2-one) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CCN1.O=C1CCNCCN1.O=C1CCc2ccccc2N1.O=C1CCc2ccccc2N1.O=C1CCc2ccccc2N1.O=C1CNCCCN1.O=C1COSc2ccccc2N1.O=C1COc2ccccc2N1.O=C1COc2ccccc2N1.O=C1CS(=O)(=O)c2ccccc2N1.O=C1CS(=O)c2ccccc2N1.O=C1CSc2ccccc2N1.O=C1CSc2ccccc2N1.O=C1Cc2ccccc2CN1.O=C1Cc2ccccc2CN1.O=C1Cc2ccccc2N1.O=C1Cc2ccccc2N1.O=C1NCCc2ccccc21.O=C1NCCc2ccccc21.O=c1ccc2ccccc2[nH]1.O=c1ccc2ccccc2[nH]1.
What is the InChIKey of Azetidin-2-one;bis(4H-1,4-benzothiazin-3-one);5H-2,1,5-benzoxathiazepin-4-one;bis(4H-1,4-benzoxazin-3-one);1,4-diazepan-2-one;1,4-diazepan-5-one;bis(1,3-dihydroindol-2-one);bis(2,4-dihydro-1H-isoquinolin-3-one);bis(3,4-dihydro-2H-isoquinolin-1-one);tris(3,4-dihydro-1H-quinolin-2-one);1,1-dioxo-4H-1λ6,4-benzothiazin-3-one;ethane;1-oxo-4H-1λ4,4-benzothiazin-3-one;bis(1H-quinolin-2-one)?
The InChIKey is NBZBWZYCVVGMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/7C9H9NO.2C9H7NO.C8H7NO3S.2C8H7NO2S.2C8H7NO2.2C8H7NOS.2C8H7NO.2C5H10N2O.C3H5NO.21C2H6/c2*11-9-5-7-3-1-2-4-8(7)6-10-9;2*11-9-8-4-2-1-3-7(8)5-6-10-9;5*11-9-6-5-7-3-1-2-4-8(7)10-9;10-8-5-13(11,12)7-4-2-1-3-6(7)9-8;10-8-5-12(11)7-4-2-1-3-6(7)9-8;10-8-5-11-12-7-4-2-1-3-6(7)9-8;4*10-8-5-11-7-4-2-1-3-6(7)9-8;2*10-8-5-6-3-1-2-4-7(6)9-8;8-5-1-2-6-3-4-7-5;8-5-4-6-2-1-3-7-5;5-3-1-2-4-3;21*1-2/h7*1-4H,5-6H2,(H,10,11);2*1-6H,(H,10,11);1-4H,5H2,(H,9,10);2*1-4H,5H2,(H,9,10);4*1-4H,5H2,(H,9,10);2*1-4H,5H2,(H,9,10);2*6H,1-4H2,(H,7,8);1-2H2,(H,4,5);21*1-2H3.
What are the key properties of Azetidin-2-one;bis(4H-1,4-benzothiazin-3-one);5H-2,1,5-benzoxathiazepin-4-one;bis(4H-1,4-benzoxazin-3-one);1,4-diazepan-2-one;1,4-diazepan-5-one;bis(1,3-dihydroindol-2-one);bis(2,4-dihydro-1H-isoquinolin-3-one);bis(3,4-dihydro-2H-isoquinolin-1-one);tris(3,4-dihydro-1H-quinolin-2-one);1,1-dioxo-4H-1λ6,4-benzothiazin-3-one;ethane;1-oxo-4H-1λ4,4-benzothiazin-3-one;bis(1H-quinolin-2-one)?
Azetidin-2-one;bis(4H-1,4-benzothiazin-3-one);5H-2,1,5-benzoxathiazepin-4-one;bis(4H-1,4-benzoxazin-3-one);1,4-diazepan-2-one;1,4-diazepan-5-one;bis(1,3-dihydroindol-2-one);bis(2,4-dihydro-1H-isoquinolin-3-one);bis(3,4-dihydro-2H-isoquinolin-1-one);tris(3,4-dihydro-1H-quinolin-2-one);1,1-dioxo-4H-1λ6,4-benzothiazin-3-one;ethane;1-oxo-4H-1λ4,4-benzothiazin-3-one;bis(1H-quinolin-2-one) has a molecular weight of 3706.08 g/mol, XLogP of 41.36, 0 rotatable bonds, 23 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for Azetidin-2-one;bis(4H-1,4-benzothiazin-3-one);5H-2,1,5-benzoxathiazepin-4-one;bis(4H-1,4-benzoxazin-3-one);1,4-diazepan-2-one;1,4-diazepan-5-one;bis(1,3-dihydroindol-2-one);bis(2,4-dihydro-1H-isoquinolin-3-one);bis(3,4-dihydro-2H-isoquinolin-1-one);tris(3,4-dihydro-1H-quinolin-2-one);1,1-dioxo-4H-1λ6,4-benzothiazin-3-one;ethane;1-oxo-4H-1λ4,4-benzothiazin-3-one;bis(1H-quinolin-2-one) is sourced from PubChem (CID 159737123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159737123 — identifiers, structure, computed properties (public domain)
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