3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one

C24H24N4O3S — CID 67308495

IUPAC3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one
SMILESO=C1CSc2ccc(N3CC(CCNCCc4ccc5ccccc5n4)OC3=O)cc2N1
InChIInChI=1S/C24H24N4O3S/c29-23-15-32-22-8-7-18(13-21(22)27-23)28-14-19(31-24(28)30)10-12-25-11-9-17-6-5-16-3-1-2-4-20(16)26-17/h1-8,13,19,25H,9-12,14-15H2,(H,27,29)
InChIKeyLBFWGVRUZRLEGT-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.83
Rot. Bonds7

About 3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one

3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one (PubChem CID 67308495) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one
PubChem CID67308495
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one
SMILESO=C1CSc2ccc(N3CC(CCNCCc4ccc5ccccc5n4)OC3=O)cc2N1
InChIInChI=1S/C24H24N4O3S/c29-23-15-32-22-8-7-18(13-21(22)27-23)28-14-19(31-24(28)30)10-12-25-11-9-17-6-5-16-3-1-2-4-20(16)26-17/h1-8,13,19,25H,9-12,14-15H2,(H,27,29)
InChIKeyLBFWGVRUZRLEGT-UHFFFAOYSA-N
XLogP3.83
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-propyl-1,3-oxazolidin-2-one
CID 123625224
(5S)-5-[3-(naphthalen-1-ylmethylamino)propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66737576
(5R)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-[[(3S)-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methylamino]ethyl]-1,3-oxazolidin-2-one
CID 67350329
5-(3-aminopropyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66736987
(5R)-5-(chloromethyl)-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 67131156
(5R)-5-[2-[[3-(4-methoxyphenyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 86290510
(5S)-5-[3-[(4-hydroxynaphthalen-1-yl)methylamino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66737023
5-[2-[[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 68786815
5-[3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 67350282
(5S)-5-[2-[(5-fluoro-3-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 45381334
(5R)-5-[2-[[3-(6-methoxypyrazin-2-yl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 86290670
(5R)-5-[2-[[3-(4-methoxy-2-pyridinyl)phenyl]methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 86290587

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one (CID 67308495) is 3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one is O=C1CSc2ccc(N3CC(CCNCCc4ccc5ccccc5n4)OC3=O)cc2N1.
What is the InChIKey of 3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one?
The InChIKey is LBFWGVRUZRLEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c29-23-15-32-22-8-7-18(13-21(22)27-23)28-14-19(31-24(28)30)10-12-25-11-9-17-6-5-16-3-1-2-4-20(16)26-17/h1-8,13,19,25H,9-12,14-15H2,(H,27,29).
What are the key properties of 3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one?
3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one has a molecular weight of 448.55 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-[2-(2-quinolin-2-ylethylamino)ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 67308495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).