(3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one

C18H17NO3S — CID 17038677

IUPAC(3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one
SMILESCC(C)N1/C(=C/c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H17NO3S/c1-13(2)19-16(12-14-8-4-3-5-9-14)18(20)15-10-6-7-11-17(15)23(19,21)22/h3-13H,1-2H3/b16-12+
InChIKeyADCRLKRQMNZQIP-FOWTUZBSSA-N
MW327.41 g/mol
LogP3.32
Rot. Bonds2

About (3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one

(3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one (PubChem CID 17038677) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is (3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one
PubChem CID17038677
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name(3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one
SMILESCC(C)N1/C(=C/c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H17NO3S/c1-13(2)19-16(12-14-8-4-3-5-9-14)18(20)15-10-6-7-11-17(15)23(19,21)22/h3-13H,1-2H3/b16-12+
InChIKeyADCRLKRQMNZQIP-FOWTUZBSSA-N
XLogP3.32
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
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 (3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one?
The IUPAC name of (3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one (CID 17038677) is (3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for (3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one?
The canonical SMILES for (3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one is CC(C)N1/C(=C/c2ccccc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one?
The InChIKey is ADCRLKRQMNZQIP-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-13(2)19-16(12-14-8-4-3-5-9-14)18(20)15-10-6-7-11-17(15)23(19,21)22/h3-13H,1-2H3/b16-12+.
What are the key properties of (3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one?
(3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one has a molecular weight of 327.41 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 17038677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).