(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one

C23H16F2N2O6S2 — CID 90074725

IUPAC(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc(/C=C2/Sc3ccc(S(=O)(=O)Cc4c(F)cccc4F)cc3NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C23H16F2N2O6S2/c1-33-20-7-5-13(9-19(20)27(29)30)10-22-23(28)26-18-11-14(6-8-21(18)34-22)35(31,32)12-15-16(24)3-2-4-17(15)25/h2-11H,12H2,1H3,(H,26,28)/b22-10+
InChIKeyADOZXOLHCCZLNZ-LSHDLFTRSA-N
MW518.52 g/mol
LogP4.94
Rot. Bonds6

About (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one

(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 90074725) has the molecular formula C23H16F2N2O6S2 and a molecular weight of 518.52 g/mol. Its IUPAC name is (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID90074725
Molecular FormulaC23H16F2N2O6S2
Molecular Weight518.52 g/mol
Exact Mass518.04
IUPAC Name(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc(/C=C2/Sc3ccc(S(=O)(=O)Cc4c(F)cccc4F)cc3NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C23H16F2N2O6S2/c1-33-20-7-5-13(9-19(20)27(29)30)10-22-23(28)26-18-11-14(6-8-21(18)34-22)35(31,32)12-15-16(24)3-2-4-17(15)25/h2-11H,12H2,1H3,(H,26,28)/b22-10+
InChIKeyADOZXOLHCCZLNZ-LSHDLFTRSA-N
XLogP4.94
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 89253101
[4-[(Z)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 90074741
(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074545
(2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074549
7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71078441
[4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 123509842
(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 90074382
[4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
CID 123900730
[4-[(Z)-[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
CID 89253067
[4-[(Z)-[7-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
CID 89253135
[4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
CID 123856607
methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate
CID 71078340

Frequently Asked Questions

What is the IUPAC name of (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one (CID 90074725) is (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one is COc1ccc(/C=C2/Sc3ccc(S(=O)(=O)Cc4c(F)cccc4F)cc3NC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is ADOZXOLHCCZLNZ-LSHDLFTRSA-N. The full InChI is InChI=1S/C23H16F2N2O6S2/c1-33-20-7-5-13(9-19(20)27(29)30)10-22-23(28)26-18-11-14(6-8-21(18)34-22)35(31,32)12-15-16(24)3-2-4-17(15)25/h2-11H,12H2,1H3,(H,26,28)/b22-10+.
What are the key properties of (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 518.52 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 90074725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).