(11E)-11-[2-(3-oxo-1,4-benzothiazin-4-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C25H19NO4S — CID 15093132

IUPAC(11E)-11-[2-(3-oxo-1,4-benzothiazin-4-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/CN1C(=O)CSc3ccccc31)c1ccccc1CO2
InChIInChI=1S/C25H19NO4S/c27-24-15-31-23-8-4-3-7-21(23)26(24)12-11-19-18-6-2-1-5-17(18)14-30-22-10-9-16(25(28)29)13-20(19)22/h1-11,13H,12,14-15H2,(H,28,29)/b19-11+
InChIKeyVLYAYCVZHWLBNC-YBFXNURJSA-N
MW429.50 g/mol
LogP4.85
Rot. Bonds3

About (11E)-11-[2-(3-oxo-1,4-benzothiazin-4-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

(11E)-11-[2-(3-oxo-1,4-benzothiazin-4-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 15093132) has the molecular formula C25H19NO4S and a molecular weight of 429.50 g/mol. Its IUPAC name is (11E)-11-[2-(3-oxo-1,4-benzothiazin-4-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[2-(3-oxo-1,4-benzothiazin-4-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID15093132
Molecular FormulaC25H19NO4S
Molecular Weight429.50 g/mol
Exact Mass429.10
IUPAC Name(11E)-11-[2-(3-oxo-1,4-benzothiazin-4-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/CN1C(=O)CSc3ccccc31)c1ccccc1CO2
InChIInChI=1S/C25H19NO4S/c27-24-15-31-23-8-4-3-7-21(23)26(24)12-11-19-18-6-2-1-5-17(18)14-30-22-10-9-16(25(28)29)13-20(19)22/h1-11,13H,12,14-15H2,(H,28,29)/b19-11+
InChIKeyVLYAYCVZHWLBNC-YBFXNURJSA-N
XLogP4.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-(3-oxo-1,4-benzothiazin-4-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[2-(3-oxo-1,4-benzothiazin-4-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 15093132) is (11E)-11-[2-(3-oxo-1,4-benzothiazin-4-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[2-(3-oxo-1,4-benzothiazin-4-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[2-(3-oxo-1,4-benzothiazin-4-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C/CN1C(=O)CSc3ccccc31)c1ccccc1CO2.
What is the InChIKey of (11E)-11-[2-(3-oxo-1,4-benzothiazin-4-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is VLYAYCVZHWLBNC-YBFXNURJSA-N. The full InChI is InChI=1S/C25H19NO4S/c27-24-15-31-23-8-4-3-7-21(23)26(24)12-11-19-18-6-2-1-5-17(18)14-30-22-10-9-16(25(28)29)13-20(19)22/h1-11,13H,12,14-15H2,(H,28,29)/b19-11+.
What are the key properties of (11E)-11-[2-(3-oxo-1,4-benzothiazin-4-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[2-(3-oxo-1,4-benzothiazin-4-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 429.50 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[2-(3-oxo-1,4-benzothiazin-4-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 15093132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).