(3Z)-3-benzylidene-1,1-dioxo-1λ6,2-benzothiazin-4-one

C15H11NO3S — CID 98201958

IUPAC(3Z)-3-benzylidene-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESO=C1/C(=C/c2ccccc2)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H11NO3S/c17-15-12-8-4-5-9-14(12)20(18,19)16-13(15)10-11-6-2-1-3-7-11/h1-10,16H/b13-10-
InChIKeyJJAVLZHHHARWEY-RAXLEYEMSA-N
MW285.32 g/mol
LogP2.20
Rot. Bonds1

About (3Z)-3-benzylidene-1,1-dioxo-1λ6,2-benzothiazin-4-one

(3Z)-3-benzylidene-1,1-dioxo-1λ6,2-benzothiazin-4-one (PubChem CID 98201958) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is (3Z)-3-benzylidene-1,1-dioxo-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name(3Z)-3-benzylidene-1,1-dioxo-1λ6,2-benzothiazin-4-one
PubChem CID98201958
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name(3Z)-3-benzylidene-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESO=C1/C(=C/c2ccccc2)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H11NO3S/c17-15-12-8-4-5-9-14(12)20(18,19)16-13(15)10-11-6-2-1-3-7-11/h1-10,16H/b13-10-
InChIKeyJJAVLZHHHARWEY-RAXLEYEMSA-N
XLogP2.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The IUPAC name of (3Z)-3-benzylidene-1,1-dioxo-1λ6,2-benzothiazin-4-one (CID 98201958) is (3Z)-3-benzylidene-1,1-dioxo-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for (3Z)-3-benzylidene-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The canonical SMILES for (3Z)-3-benzylidene-1,1-dioxo-1λ6,2-benzothiazin-4-one is O=C1/C(=C/c2ccccc2)NS(=O)(=O)c2ccccc21.
What is the InChIKey of (3Z)-3-benzylidene-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The InChIKey is JJAVLZHHHARWEY-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H11NO3S/c17-15-12-8-4-5-9-14(12)20(18,19)16-13(15)10-11-6-2-1-3-7-11/h1-10,16H/b13-10-.
What are the key properties of (3Z)-3-benzylidene-1,1-dioxo-1λ6,2-benzothiazin-4-one?
(3Z)-3-benzylidene-1,1-dioxo-1λ6,2-benzothiazin-4-one has a molecular weight of 285.32 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-1,1-dioxo-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 98201958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).