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

C31H26N2O6S2 — CID 90074549

IUPAC(2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCc1cccc(C)c1CS(=O)(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(OCc3ccccc3)c([N+](=O)[O-])c1)S2
InChIInChI=1S/C31H26N2O6S2/c1-20-7-6-8-21(2)25(20)19-41(37,38)24-12-14-29-26(17-24)32-31(34)30(40-29)16-23-11-13-28(27(15-23)33(35)36)39-18-22-9-4-3-5-10-22/h3-17H,18-19H2,1-2H3,(H,32,34)/b30-16-
InChIKeyCYIZGNAYDJALLZ-UHBFCERESA-N
MW586.69 g/mol
LogP6.85
Rot. Bonds8

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

(2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 90074549) has the molecular formula C31H26N2O6S2 and a molecular weight of 586.69 g/mol. Its IUPAC name is (2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID90074549
Molecular FormulaC31H26N2O6S2
Molecular Weight586.69 g/mol
Exact Mass586.12
IUPAC Name(2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCc1cccc(C)c1CS(=O)(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(OCc3ccccc3)c([N+](=O)[O-])c1)S2
InChIInChI=1S/C31H26N2O6S2/c1-20-7-6-8-21(2)25(20)19-41(37,38)24-12-14-29-26(17-24)32-31(34)30(40-29)16-23-11-13-28(27(15-23)33(35)36)39-18-22-9-4-3-5-10-22/h3-17H,18-19H2,1-2H3,(H,32,34)/b30-16-
InChIKeyCYIZGNAYDJALLZ-UHBFCERESA-N
XLogP6.85
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 56.85
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-[[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
(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074725
[4-[(Z)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 90074741
[4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 89253101
[4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 123509842
[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
7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71078441
(2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71076631
(5E)-2-(4-methoxyphenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137051085
(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074922

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one (CID 90074549) is (2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one is Cc1cccc(C)c1CS(=O)(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(OCc3ccccc3)c([N+](=O)[O-])c1)S2.
What is the InChIKey of (2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is CYIZGNAYDJALLZ-UHBFCERESA-N. The full InChI is InChI=1S/C31H26N2O6S2/c1-20-7-6-8-21(2)25(20)19-41(37,38)24-12-14-29-26(17-24)32-31(34)30(40-29)16-23-11-13-28(27(15-23)33(35)36)39-18-22-9-4-3-5-10-22/h3-17H,18-19H2,1-2H3,(H,32,34)/b30-16-.
What are the key properties of (2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 586.69 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 90074549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).