1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

C22H18N4OS2 — CID 26919090

IUPAC1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2ccccn12)N1c2ccccc2SC[C@H]1c1ccccc1
InChIInChI=1S/C22H18N4OS2/c27-21(15-29-22-24-23-20-12-6-7-13-25(20)22)26-17-10-4-5-11-19(17)28-14-18(26)16-8-2-1-3-9-16/h1-13,18H,14-15H2/t18-/m0/s1
InChIKeyGMHHSVQMYLDXFU-SFHVURJKSA-N
MW418.55 g/mol
LogP4.70
Rot. Bonds4

About 1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (PubChem CID 26919090) has the molecular formula C22H18N4OS2 and a molecular weight of 418.55 g/mol. Its IUPAC name is 1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
PubChem CID26919090
Molecular FormulaC22H18N4OS2
Molecular Weight418.55 g/mol
Exact Mass418.09
IUPAC Name1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2ccccn12)N1c2ccccc2SC[C@H]1c1ccccc1
InChIInChI=1S/C22H18N4OS2/c27-21(15-29-22-24-23-20-12-6-7-13-25(20)22)26-17-10-4-5-11-19(17)28-14-18(26)16-8-2-1-3-9-16/h1-13,18H,14-15H2/t18-/m0/s1
InChIKeyGMHHSVQMYLDXFU-SFHVURJKSA-N
XLogP4.70
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone with MolForge

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Related Compounds

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-[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
1-phenothiazin-10-yl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2622850
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 42886756
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
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-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 8023681
2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one
CID 8785331
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 7558396
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 24602141
4-[3-(2-bromophenyl)-5-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 166192231
2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 25496574

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The IUPAC name of 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) is 1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is O=C(CSc1nnc2ccccn12)N1c2ccccc2SC[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The InChIKey is GMHHSVQMYLDXFU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18N4OS2/c27-21(15-29-22-24-23-20-12-6-7-13-25(20)22)26-17-10-4-5-11-19(17)28-14-18(26)16-8-2-1-3-9-16/h1-13,18H,14-15H2/t18-/m0/s1.
What are the key properties of 1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone has a molecular weight of 418.55 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is sourced from PubChem (CID 26919090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).