2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone

C21H18N2O2S2 — CID 8023681

IUPAC2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
SMILESO=C(CSc1cccc[n+]1[O-])N1c2ccccc2SC[C@@H]1c1ccccc1
InChIInChI=1S/C21H18N2O2S2/c24-20(15-27-21-12-6-7-13-22(21)25)23-17-10-4-5-11-19(17)26-14-18(23)16-8-2-1-3-9-16/h1-13,18H,14-15H2/t18-/m1/s1
InChIKeyVHBQQCLHOGEGIT-GOSISDBHSA-N
MW394.52 g/mol
LogP4.29
Rot. Bonds4

About 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (PubChem CID 8023681) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
PubChem CID8023681
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
SMILESO=C(CSc1cccc[n+]1[O-])N1c2ccccc2SC[C@@H]1c1ccccc1
InChIInChI=1S/C21H18N2O2S2/c24-20(15-27-21-12-6-7-13-22(21)25)23-17-10-4-5-11-19(17)26-14-18(23)16-8-2-1-3-9-16/h1-13,18H,14-15H2/t18-/m1/s1
InChIKeyVHBQQCLHOGEGIT-GOSISDBHSA-N
XLogP4.29
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 26919090
2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one
CID 8785331
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 41217173
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 24602141
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 27715214
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 42886756
1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24579538
2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid
CID 42885718
[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate
CID 7699247
[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-hydroxybenzoate
CID 7696027
5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one
CID 7716045
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate
CID 7696312

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (CID 8023681) is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is O=C(CSc1cccc[n+]1[O-])N1c2ccccc2SC[C@@H]1c1ccccc1.
What is the InChIKey of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The InChIKey is VHBQQCLHOGEGIT-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c24-20(15-27-21-12-6-7-13-22(21)25)23-17-10-4-5-11-19(17)26-14-18(23)16-8-2-1-3-9-16/h1-13,18H,14-15H2/t18-/m1/s1.
What are the key properties of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone has a molecular weight of 394.52 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is sourced from PubChem (CID 8023681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).