(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'}

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

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Related Compounds

[4-(dibutylamino)-2-methyl-1,1-dioxido-2H-1,2-benzothiazin-3-yl](phenyl)methanone
CID 3461032
N-[3-(4-methyl-1-piperidinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide
CID 4593573
2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone
CID 42627927
(3Z)-3-benzylidene-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide
CID 98201958
(4-amino-2-methyl-1,1-dioxido-2H-1,2-benzothiazin-3-yl)(phenyl)methanone
CID 975174
2-methyl-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide
CID 7601754
1-[4-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-ethanone
CID 863776
[4-(dibutylamino)-2-ethyl-1,1-dioxido-2H-1,2-benzothiazin-3-yl](phenyl)methanone
CID 1729650
2-benzyl-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide
CID 16060420
1-[4-({3-[Methyl(2-phenylethyl)amino]-1-piperidinyl}sulfonyl)phenyl]ethanone
CID 23723372
2-benzyl-1-(phenylsulfonyl)-1,2-dihydropyridin-3(6H)-one
CID 44413786
(3Z)-3-[(2-methylphenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
CID 145979899

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).