2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one

C20H17N3O2S2 — CID 8785331

IUPAC2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)N1c2ccccc2SC[C@@H]1c1ccccc1
InChIInChI=1S/C20H17N3O2S2/c24-18-10-11-21-20(22-18)27-13-19(25)23-15-8-4-5-9-17(15)26-12-16(23)14-6-2-1-3-7-14/h1-11,16H,12-13H2,(H,21,22,24)/t16-/m1/s1
InChIKeyAKRDGMGXLSWGPK-MRXNPFEDSA-N
MW395.51 g/mol
LogP3.74
Rot. Bonds4

About 2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 8785331) has the molecular formula C20H17N3O2S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID8785331
Molecular FormulaC20H17N3O2S2
Molecular Weight395.51 g/mol
Exact Mass395.08
IUPAC Name2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)N1c2ccccc2SC[C@@H]1c1ccccc1
InChIInChI=1S/C20H17N3O2S2/c24-18-10-11-21-20(22-18)27-13-19(25)23-15-8-4-5-9-17(15)26-12-16(23)14-6-2-1-3-7-14/h1-11,16H,12-13H2,(H,21,22,24)/t16-/m1/s1
InChIKeyAKRDGMGXLSWGPK-MRXNPFEDSA-N
XLogP3.74
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 24602141
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-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 8023681
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
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-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate
CID 7696312
[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate
CID 7696315
3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45353619
2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135873444

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one (CID 8785331) is 2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one is O=C(CSc1nccc(=O)[nH]1)N1c2ccccc2SC[C@@H]1c1ccccc1.
What is the InChIKey of 2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is AKRDGMGXLSWGPK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H17N3O2S2/c24-18-10-11-21-20(22-18)27-13-19(25)23-15-8-4-5-9-17(15)26-12-16(23)14-6-2-1-3-7-14/h1-11,16H,12-13H2,(H,21,22,24)/t16-/m1/s1.
What are the key properties of 2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 395.51 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 8785331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).