(2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one

C24H20FNO3S2 — CID 71076631

IUPAC(2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCc1cccc(C)c1CS(=O)(=O)c1ccc2c(c1)S/C(=C/c1ccc(F)cc1)C(=O)N2
InChIInChI=1S/C24H20FNO3S2/c1-15-4-3-5-16(2)20(15)14-31(28,29)19-10-11-21-22(13-19)30-23(24(27)26-21)12-17-6-8-18(25)9-7-17/h3-13H,14H2,1-2H3,(H,26,27)/b23-12+
InChIKeyYWHPASBUGZEGKP-FSJBWODESA-N
MW453.56 g/mol
LogP5.50
Rot. Bonds4

About (2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one

(2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 71076631) has the molecular formula C24H20FNO3S2 and a molecular weight of 453.56 g/mol. Its IUPAC name is (2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID71076631
Molecular FormulaC24H20FNO3S2
Molecular Weight453.56 g/mol
Exact Mass453.09
IUPAC Name(2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCc1cccc(C)c1CS(=O)(=O)c1ccc2c(c1)S/C(=C/c1ccc(F)cc1)C(=O)N2
InChIInChI=1S/C24H20FNO3S2/c1-15-4-3-5-16(2)20(15)14-31(28,29)19-10-11-21-22(13-19)30-23(24(27)26-21)12-17-6-8-18(25)9-7-17/h3-13H,14H2,1-2H3,(H,26,27)/b23-12+
InChIKeyYWHPASBUGZEGKP-FSJBWODESA-N
XLogP5.50
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.50
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)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 71078014
(2E)-2-[(2,4-dimethylphenyl)methylidene]-7-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 71076787
(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 90074748
2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 123529453
[4-[(Z)-[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
CID 89253067
[4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
CID 123900730
(2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71078279
(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074922
(2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 71078198
[4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 89253101
7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71078441
(2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074549

Frequently Asked Questions

What is the IUPAC name of (2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one (CID 71076631) is (2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one is Cc1cccc(C)c1CS(=O)(=O)c1ccc2c(c1)S/C(=C/c1ccc(F)cc1)C(=O)N2.
What is the InChIKey of (2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is YWHPASBUGZEGKP-FSJBWODESA-N. The full InChI is InChI=1S/C24H20FNO3S2/c1-15-4-3-5-16(2)20(15)14-31(28,29)19-10-11-21-22(13-19)30-23(24(27)26-21)12-17-6-8-18(25)9-7-17/h3-13H,14H2,1-2H3,(H,26,27)/b23-12+.
What are the key properties of (2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
(2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 453.56 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 71076631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).