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

C24H19F2NO3S2 — CID 90074748

IUPAC(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
SMILESCc1cccc(C)c1CS(=O)(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(F)cc1F)S2
InChIInChI=1S/C24H19F2NO3S2/c1-14-4-3-5-15(2)19(14)13-32(29,30)18-8-9-22-21(12-18)27-24(28)23(31-22)10-16-6-7-17(25)11-20(16)26/h3-12H,13H2,1-2H3,(H,27,28)/b23-10-
InChIKeyBZMLIUFGFVWVOV-RMORIDSASA-N
MW471.55 g/mol
LogP5.64
Rot. Bonds4

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

(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 90074748) has the molecular formula C24H19F2NO3S2 and a molecular weight of 471.55 g/mol. Its IUPAC name is (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
PubChem CID90074748
Molecular FormulaC24H19F2NO3S2
Molecular Weight471.55 g/mol
Exact Mass471.08
IUPAC Name(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
SMILESCc1cccc(C)c1CS(=O)(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(F)cc1F)S2
InChIInChI=1S/C24H19F2NO3S2/c1-14-4-3-5-15(2)19(14)13-32(29,30)18-8-9-22-21(12-18)27-24(28)23(31-22)10-16-6-7-17(25)11-20(16)26/h3-12H,13H2,1-2H3,(H,27,28)/b23-10-
InChIKeyBZMLIUFGFVWVOV-RMORIDSASA-N
XLogP5.64
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.64
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

(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 90074382
(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
(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-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90075067
(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074545
(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074922
(2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074549
(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074725
(2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 71078014
methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate
CID 71078340
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)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one (CID 90074748) is (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one is Cc1cccc(C)c1CS(=O)(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(F)cc1F)S2.
What is the InChIKey of (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is BZMLIUFGFVWVOV-RMORIDSASA-N. The full InChI is InChI=1S/C24H19F2NO3S2/c1-14-4-3-5-15(2)19(14)13-32(29,30)18-8-9-22-21(12-18)27-24(28)23(31-22)10-16-6-7-17(25)11-20(16)26/h3-12H,13H2,1-2H3,(H,27,28)/b23-10-.
What are the key properties of (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 471.55 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 90074748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).