7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one

C24H20N2O8S2 — CID 71078441

IUPAC7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1cccc(OC)c1CS(=O)(=O)c1ccc2c(c1)SC(=Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N2
InChIInChI=1S/C24H20N2O8S2/c1-33-20-4-3-5-21(34-2)16(20)13-36(31,32)15-7-8-17-22(12-15)35-23(24(28)25-17)11-14-6-9-19(27)18(10-14)26(29)30/h3-12,27H,13H2,1-2H3,(H,25,28)
InChIKeySTDDTDQPVURSAQ-UHFFFAOYSA-N
MW528.56 g/mol
LogP4.38
Rot. Bonds7

About 7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one

7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 71078441) has the molecular formula C24H20N2O8S2 and a molecular weight of 528.56 g/mol. Its IUPAC name is 7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID71078441
Molecular FormulaC24H20N2O8S2
Molecular Weight528.56 g/mol
Exact Mass528.07
IUPAC Name7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1cccc(OC)c1CS(=O)(=O)c1ccc2c(c1)SC(=Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N2
InChIInChI=1S/C24H20N2O8S2/c1-33-20-4-3-5-21(34-2)16(20)13-36(31,32)15-7-8-17-22(12-15)35-23(24(28)25-17)11-14-6-9-19(27)18(10-14)26(29)30/h3-12,27H,13H2,1-2H3,(H,25,28)
InChIKeySTDDTDQPVURSAQ-UHFFFAOYSA-N
XLogP4.38
TPSA145.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze 7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one (CID 71078441) is 7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one is COc1cccc(OC)c1CS(=O)(=O)c1ccc2c(c1)SC(=Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N2.
What is the InChIKey of 7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is STDDTDQPVURSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O8S2/c1-33-20-4-3-5-21(34-2)16(20)13-36(31,32)15-7-8-17-22(12-15)35-23(24(28)25-17)11-14-6-9-19(27)18(10-14)26(29)30/h3-12,27H,13H2,1-2H3,(H,25,28).
What are the key properties of 7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 528.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 71078441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).