3-[4-(4-oxo-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-3-yl)phenyl]-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-4-one

C34H28N2O2S2 — CID 155726943

IUPAC3-[4-(4-oxo-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-3-yl)phenyl]-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-4-one
SMILESO=C1C2=C(C=CCC2)SC(c2ccccc2)N1c1ccc(N2C(=O)C3=C(C=CCC3)SC2c2ccccc2)cc1
InChIInChI=1S/C34H28N2O2S2/c37-31-27-15-7-9-17-29(27)39-33(23-11-3-1-4-12-23)35(31)25-19-21-26(22-20-25)36-32(38)28-16-8-10-18-30(28)40-34(36)24-13-5-2-6-14-24/h1-6,9-14,17-22,33-34H,7-8,15-16H2
InChIKeyBXHZTSKIEQAJIM-UHFFFAOYSA-N
MW560.74 g/mol
LogP8.45
Rot. Bonds4

About 3-[4-(4-oxo-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-3-yl)phenyl]-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-4-one

3-[4-(4-oxo-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-3-yl)phenyl]-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-4-one (PubChem CID 155726943) has the molecular formula C34H28N2O2S2 and a molecular weight of 560.74 g/mol. Its IUPAC name is 3-[4-(4-oxo-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-3-yl)phenyl]-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name3-[4-(4-oxo-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-3-yl)phenyl]-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-4-one
PubChem CID155726943
Molecular FormulaC34H28N2O2S2
Molecular Weight560.74 g/mol
Exact Mass560.16
IUPAC Name3-[4-(4-oxo-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-3-yl)phenyl]-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-4-one
SMILESO=C1C2=C(C=CCC2)SC(c2ccccc2)N1c1ccc(N2C(=O)C3=C(C=CCC3)SC2c2ccccc2)cc1
InChIInChI=1S/C34H28N2O2S2/c37-31-27-15-7-9-17-29(27)39-33(23-11-3-1-4-12-23)35(31)25-19-21-26(22-20-25)36-32(38)28-16-8-10-18-30(28)40-34(36)24-13-5-2-6-14-24/h1-6,9-14,17-22,33-34H,7-8,15-16H2
InChIKeyBXHZTSKIEQAJIM-UHFFFAOYSA-N
XLogP8.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(4-oxo-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-3-yl)phenyl]-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-4-one with MolForge

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Related Compounds

3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one
CID 155321597
(2S)-3-[4-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]phenyl]-2-phenyl-1,3-thiazolidin-4-one
CID 1041463
2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one
CID 155320758
(5S)-1,3,5-triphenylimidazolidine-2,4-dione
CID 154708380
(2S)-3-(4-phenoxyphenyl)-2-phenyl-1,3-thiazolidin-4-one
CID 6935175
ethyl 4-oxo-2,3-diphenyl-1,3-thiazolidine-5-carboxylate
CID 117065587
(3R,4S)-3-hydroxy-1,4-diphenylazetidin-2-one
CID 11424956
(2S)-3-(4-ethylphenyl)-2-phenyl-1,3-thiazolidin-4-one
CID 95402321
3-(4-ethylphenyl)-2-phenyl-1,3-thiazolidin-4-one
CID 53497781
3-(3-chlorophenyl)-5-methyl-2-phenyl-1,3-thiazolidin-4-one
CID 71372658
(5E)-3-(4-chlorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
CID 5470253
2-(4-hydroxycyclohexyl)-4,5-dihydroisoindole-1,3-dione
CID 144727312

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-oxo-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-3-yl)phenyl]-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-4-one?
The IUPAC name of 3-[4-(4-oxo-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-3-yl)phenyl]-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-4-one (CID 155726943) is 3-[4-(4-oxo-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-3-yl)phenyl]-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-4-one.
What is the SMILES notation for 3-[4-(4-oxo-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-3-yl)phenyl]-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-4-one?
The canonical SMILES for 3-[4-(4-oxo-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-3-yl)phenyl]-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-4-one is O=C1C2=C(C=CCC2)SC(c2ccccc2)N1c1ccc(N2C(=O)C3=C(C=CCC3)SC2c2ccccc2)cc1.
What is the InChIKey of 3-[4-(4-oxo-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-3-yl)phenyl]-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-4-one?
The InChIKey is BXHZTSKIEQAJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O2S2/c37-31-27-15-7-9-17-29(27)39-33(23-11-3-1-4-12-23)35(31)25-19-21-26(22-20-25)36-32(38)28-16-8-10-18-30(28)40-34(36)24-13-5-2-6-14-24/h1-6,9-14,17-22,33-34H,7-8,15-16H2.
What are the key properties of 3-[4-(4-oxo-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-3-yl)phenyl]-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-4-one?
3-[4-(4-oxo-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-3-yl)phenyl]-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-4-one has a molecular weight of 560.74 g/mol, XLogP of 8.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-oxo-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-3-yl)phenyl]-2-phenyl-5,6-dihydro-2H-1,3-benzothiazin-4-one is sourced from PubChem (CID 155726943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).