2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one

C22H16Br2N2O3S2 — CID 123529453

IUPAC2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
SMILESNc1ccc(C=C2Sc3cc(S(=O)(=O)Cc4c(Br)cccc4Br)ccc3NC2=O)cc1
InChIInChI=1S/C22H16Br2N2O3S2/c23-17-2-1-3-18(24)16(17)12-31(28,29)15-8-9-19-20(11-15)30-21(22(27)26-19)10-13-4-6-14(25)7-5-13/h1-11H,12,25H2,(H,26,27)
InChIKeyHEHXPBWIBMMLEF-UHFFFAOYSA-N
MW580.32 g/mol
LogP5.85
Rot. Bonds4

About 2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one

2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 123529453) has the molecular formula C22H16Br2N2O3S2 and a molecular weight of 580.32 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
PubChem CID123529453
Molecular FormulaC22H16Br2N2O3S2
Molecular Weight580.32 g/mol
Exact Mass577.90
IUPAC Name2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
SMILESNc1ccc(C=C2Sc3cc(S(=O)(=O)Cc4c(Br)cccc4Br)ccc3NC2=O)cc1
InChIInChI=1S/C22H16Br2N2O3S2/c23-17-2-1-3-18(24)16(17)12-31(28,29)15-8-9-19-20(11-15)30-21(22(27)26-19)10-13-4-6-14(25)7-5-13/h1-11H,12,25H2,(H,26,27)
InChIKeyHEHXPBWIBMMLEF-UHFFFAOYSA-N
XLogP5.85
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.32
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 71078198
(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074922
(2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71078279
(2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71076631
[4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
CID 123856607
[4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 123509842
methyl 2-[4-[(E)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate
CID 90075012
(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90075067
(2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 71078014
[4-[(Z)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 90074741
(2E)-2-[(2,4-dimethylphenyl)methylidene]-7-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 71076787
7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71078441

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one (CID 123529453) is 2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one is Nc1ccc(C=C2Sc3cc(S(=O)(=O)Cc4c(Br)cccc4Br)ccc3NC2=O)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is HEHXPBWIBMMLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2N2O3S2/c23-17-2-1-3-18(24)16(17)12-31(28,29)15-8-9-19-20(11-15)30-21(22(27)26-19)10-13-4-6-14(25)7-5-13/h1-11H,12,25H2,(H,26,27).
What are the key properties of 2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one?
2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 580.32 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 123529453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).