methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate

C24H16F2N2O7S2 — CID 71078340

IUPACmethyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(/C=C2/Sc3cc(S(=O)(=O)Cc4c(F)cccc4F)ccc3NC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C24H16F2N2O7S2/c1-35-24(30)14-6-5-13(20(9-14)28(31)32)10-22-23(29)27-19-8-7-15(11-21(19)36-22)37(33,34)12-16-17(25)3-2-4-18(16)26/h2-11H,12H2,1H3,(H,27,29)/b22-10+
InChIKeyVXDZUXIHQSGFBF-LSHDLFTRSA-N
MW546.53 g/mol
LogP4.72
Rot. Bonds6

About methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate

methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate (PubChem CID 71078340) has the molecular formula C24H16F2N2O7S2 and a molecular weight of 546.53 g/mol. Its IUPAC name is methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate
PubChem CID71078340
Molecular FormulaC24H16F2N2O7S2
Molecular Weight546.53 g/mol
Exact Mass546.04
IUPAC Namemethyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(/C=C2/Sc3cc(S(=O)(=O)Cc4c(F)cccc4F)ccc3NC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C24H16F2N2O7S2/c1-35-24(30)14-6-5-13(20(9-14)28(31)32)10-22-23(29)27-19-8-7-15(11-21(19)36-22)37(33,34)12-16-17(25)3-2-4-18(16)26/h2-11H,12H2,1H3,(H,27,29)/b22-10+
InChIKeyVXDZUXIHQSGFBF-LSHDLFTRSA-N
XLogP4.72
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074725
7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71078441
(2E)-2-[(2,4-dimethylphenyl)methylidene]-7-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 71076787
(2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71078279
[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
methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 5000331
methyl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46371420
[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
(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074545

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate (CID 71078340) is methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate is COC(=O)c1ccc(/C=C2/Sc3cc(S(=O)(=O)Cc4c(F)cccc4F)ccc3NC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate?
The InChIKey is VXDZUXIHQSGFBF-LSHDLFTRSA-N. The full InChI is InChI=1S/C24H16F2N2O7S2/c1-35-24(30)14-6-5-13(20(9-14)28(31)32)10-22-23(29)27-19-8-7-15(11-21(19)36-22)37(33,34)12-16-17(25)3-2-4-18(16)26/h2-11H,12H2,1H3,(H,27,29)/b22-10+.
What are the key properties of methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate?
methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate has a molecular weight of 546.53 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate is sourced from PubChem (CID 71078340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).