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

C22H13Br2F2NO3S2 — CID 71078279

IUPAC(2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccc(S(=O)(=O)Cc3c(Br)cccc3Br)cc2S/C1=C\c1ccc(F)cc1F
InChIInChI=1S/C22H13Br2F2NO3S2/c23-16-2-1-3-17(24)15(16)11-32(29,30)14-6-7-19-20(10-14)31-21(22(28)27-19)8-12-4-5-13(25)9-18(12)26/h1-10H,11H2,(H,27,28)/b21-8-
InChIKeyGPJGZGKAGXQNOA-WNFQYIGGSA-N
MW601.29 g/mol
LogP6.55
Rot. Bonds4

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

(2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 71078279) has the molecular formula C22H13Br2F2NO3S2 and a molecular weight of 601.29 g/mol. Its IUPAC name is (2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID71078279
Molecular FormulaC22H13Br2F2NO3S2
Molecular Weight601.29 g/mol
Exact Mass598.87
IUPAC Name(2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccc(S(=O)(=O)Cc3c(Br)cccc3Br)cc2S/C1=C\c1ccc(F)cc1F
InChIInChI=1S/C22H13Br2F2NO3S2/c23-16-2-1-3-17(24)15(16)11-32(29,30)14-6-7-19-20(10-14)31-21(22(28)27-19)8-12-4-5-13(25)9-18(12)26/h1-10H,11H2,(H,27,28)/b21-8-
InChIKeyGPJGZGKAGXQNOA-WNFQYIGGSA-N
XLogP6.55
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.29
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90075067
(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 90074748
(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 90074382
2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 123529453
(2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71076631
(2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 71078198
(2E)-2-[(2,4-dimethylphenyl)methylidene]-7-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 71076787
(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074922
methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate
CID 71078340
[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

Frequently Asked Questions

What is the IUPAC name of (2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one (CID 71078279) is (2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one is O=C1Nc2ccc(S(=O)(=O)Cc3c(Br)cccc3Br)cc2S/C1=C\c1ccc(F)cc1F.
What is the InChIKey of (2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is GPJGZGKAGXQNOA-WNFQYIGGSA-N. The full InChI is InChI=1S/C22H13Br2F2NO3S2/c23-16-2-1-3-17(24)15(16)11-32(29,30)14-6-7-19-20(10-14)31-21(22(28)27-19)8-12-4-5-13(25)9-18(12)26/h1-10H,11H2,(H,27,28)/b21-8-.
What are the key properties of (2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 601.29 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 71078279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).