5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one

C21H17N3O4S — CID 7716045

IUPAC5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)N1c2ccccc2SC[C@H]1c1ccccc1
InChIInChI=1S/C21H17N3O4S/c25-20-11-10-16(24(27)28)12-22(20)13-21(26)23-17-8-4-5-9-19(17)29-14-18(23)15-6-2-1-3-7-15/h1-12,18H,13-14H2/t18-/m0/s1
InChIKeyOWPHRRVFEFVRSU-SFHVURJKSA-N
MW407.45 g/mol
LogP3.64
Rot. Bonds4

About 5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one

5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one (PubChem CID 7716045) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one
PubChem CID7716045
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)N1c2ccccc2SC[C@H]1c1ccccc1
InChIInChI=1S/C21H17N3O4S/c25-20-11-10-16(24(27)28)12-22(20)13-21(26)23-17-8-4-5-9-19(17)29-14-18(23)15-6-2-1-3-7-15/h1-12,18H,13-14H2/t18-/m0/s1
InChIKeyOWPHRRVFEFVRSU-SFHVURJKSA-N
XLogP3.64
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one?
The IUPAC name of 5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one (CID 7716045) is 5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one.
What is the SMILES notation for 5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one?
The canonical SMILES for 5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one is O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1c2ccccc2SC[C@H]1c1ccccc1.
What is the InChIKey of 5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one?
The InChIKey is OWPHRRVFEFVRSU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17N3O4S/c25-20-11-10-16(24(27)28)12-22(20)13-21(26)23-17-8-4-5-9-19(17)29-14-18(23)15-6-2-1-3-7-15/h1-12,18H,13-14H2/t18-/m0/s1.
What are the key properties of 5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one?
5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one has a molecular weight of 407.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one is sourced from PubChem (CID 7716045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).