2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

C25H21N3O2S2 — CID 42886756

IUPAC2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)o1)N1c2ccccc2SCC1c1ccccc1
InChIInChI=1S/C25H21N3O2S2/c29-24(17-32-25-27-26-23(30-25)15-18-9-3-1-4-10-18)28-20-13-7-8-14-22(20)31-16-21(28)19-11-5-2-6-12-19/h1-14,21H,15-17H2
InChIKeyKMDXDCAVLPYWSG-UHFFFAOYSA-N
MW459.60 g/mol
LogP5.63
Rot. Bonds6

About 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (PubChem CID 42886756) has the molecular formula C25H21N3O2S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.

Molecular Properties

Compound Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
PubChem CID42886756
Molecular FormulaC25H21N3O2S2
Molecular Weight459.60 g/mol
Exact Mass459.11
IUPAC Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)o1)N1c2ccccc2SCC1c1ccccc1
InChIInChI=1S/C25H21N3O2S2/c29-24(17-32-25-27-26-23(30-25)15-18-9-3-1-4-10-18)28-20-13-7-8-14-22(20)31-16-21(28)19-11-5-2-6-12-19/h1-14,21H,15-17H2
InChIKeyKMDXDCAVLPYWSG-UHFFFAOYSA-N
XLogP5.63
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-[[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
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
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-(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-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-(4-phenylpiperazin-1-yl)ethanone
CID 1008010
ethyl 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 53265037
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 102630668

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (CID 42886756) is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.
What is the SMILES notation for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The canonical SMILES for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is O=C(CSc1nnc(Cc2ccccc2)o1)N1c2ccccc2SCC1c1ccccc1.
What is the InChIKey of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The InChIKey is KMDXDCAVLPYWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S2/c29-24(17-32-25-27-26-23(30-25)15-18-9-3-1-4-10-18)28-20-13-7-8-14-22(20)31-16-21(28)19-11-5-2-6-12-19/h1-14,21H,15-17H2.
What are the key properties of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone has a molecular weight of 459.60 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is sourced from PubChem (CID 42886756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).