[4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate

C26H22N2O7S2 — CID 123900730

IUPAC[4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2Sc3cc(S(=O)(=O)Cc4c(C)cccc4C)ccc3NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C26H22N2O7S2/c1-15-5-4-6-16(2)20(15)14-37(33,34)19-8-9-21-24(13-19)36-25(26(30)27-21)12-18-7-10-23(35-17(3)29)22(11-18)28(31)32/h4-13H,14H2,1-3H3,(H,27,30)
InChIKeyVTKCCPHBQKBKJJ-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.20
Rot. Bonds6

About [4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate

[4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate (PubChem CID 123900730) has the molecular formula C26H22N2O7S2 and a molecular weight of 538.60 g/mol. Its IUPAC name is [4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate.

Molecular Properties

Compound Name[4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
PubChem CID123900730
Molecular FormulaC26H22N2O7S2
Molecular Weight538.60 g/mol
Exact Mass538.09
IUPAC Name[4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2Sc3cc(S(=O)(=O)Cc4c(C)cccc4C)ccc3NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C26H22N2O7S2/c1-15-5-4-6-16(2)20(15)14-37(33,34)19-8-9-21-24(13-19)36-25(26(30)27-21)12-18-7-10-23(35-17(3)29)22(11-18)28(31)32/h4-13H,14H2,1-3H3,(H,27,30)
InChIKeyVTKCCPHBQKBKJJ-UHFFFAOYSA-N
XLogP5.20
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.20
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate?
The IUPAC name of [4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate (CID 123900730) is [4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate.
What is the SMILES notation for [4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate?
The canonical SMILES for [4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate is CC(=O)Oc1ccc(C=C2Sc3cc(S(=O)(=O)Cc4c(C)cccc4C)ccc3NC2=O)cc1[N+](=O)[O-].
What is the InChIKey of [4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate?
The InChIKey is VTKCCPHBQKBKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O7S2/c1-15-5-4-6-16(2)20(15)14-37(33,34)19-8-9-21-24(13-19)36-25(26(30)27-21)12-18-7-10-23(35-17(3)29)22(11-18)28(31)32/h4-13H,14H2,1-3H3,(H,27,30).
What are the key properties of [4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate?
[4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate has a molecular weight of 538.60 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate is sourced from PubChem (CID 123900730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).