(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one

C23H17Br2NO3S2 — CID 90074922

IUPAC(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(/C=C2/Sc3ccc(S(=O)(=O)Cc4c(Br)cccc4Br)cc3NC2=O)cc1
InChIInChI=1S/C23H17Br2NO3S2/c1-14-5-7-15(8-6-14)11-22-23(27)26-20-12-16(9-10-21(20)30-22)31(28,29)13-17-18(24)3-2-4-19(17)25/h2-12H,13H2,1H3,(H,26,27)/b22-11+
InChIKeyBXSXCOYWLUIOAR-SSDVNMTOSA-N
MW579.34 g/mol
LogP6.58
Rot. Bonds4

About (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one

(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 90074922) has the molecular formula C23H17Br2NO3S2 and a molecular weight of 579.34 g/mol. Its IUPAC name is (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID90074922
Molecular FormulaC23H17Br2NO3S2
Molecular Weight579.34 g/mol
Exact Mass576.90
IUPAC Name(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(/C=C2/Sc3ccc(S(=O)(=O)Cc4c(Br)cccc4Br)cc3NC2=O)cc1
InChIInChI=1S/C23H17Br2NO3S2/c1-14-5-7-15(8-6-14)11-22-23(27)26-20-12-16(9-10-21(20)30-22)31(28,29)13-17-18(24)3-2-4-19(17)25/h2-12H,13H2,1H3,(H,26,27)/b22-11+
InChIKeyBXSXCOYWLUIOAR-SSDVNMTOSA-N
XLogP6.58
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.34
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 90074741
methyl 2-[4-[(E)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate
CID 90075012
2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 123529453
(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90075067
[4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 123509842
(2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 71078198
(2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71076631
(2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71078279
[4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
CID 123856607
(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074725
methyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate
CID 90074846
(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 90074748

Frequently Asked Questions

What is the IUPAC name of (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one (CID 90074922) is (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one is Cc1ccc(/C=C2/Sc3ccc(S(=O)(=O)Cc4c(Br)cccc4Br)cc3NC2=O)cc1.
What is the InChIKey of (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is BXSXCOYWLUIOAR-SSDVNMTOSA-N. The full InChI is InChI=1S/C23H17Br2NO3S2/c1-14-5-7-15(8-6-14)11-22-23(27)26-20-12-16(9-10-21(20)30-22)31(28,29)13-17-18(24)3-2-4-19(17)25/h2-12H,13H2,1H3,(H,26,27)/b22-11+.
What are the key properties of (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 579.34 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 90074922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).