(3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one

C19H17NO4S — CID 17038691

IUPAC(3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one
SMILESC=CCN1/C(=C/c2ccc(OC)cc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H17NO4S/c1-3-12-20-17(13-14-8-10-15(24-2)11-9-14)19(21)16-6-4-5-7-18(16)25(20,22)23/h3-11,13H,1,12H2,2H3/b17-13+
InChIKeySIYVJDUQETUFSA-GHRIWEEISA-N
MW355.42 g/mol
LogP3.11
Rot. Bonds4

About (3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one

(3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one (PubChem CID 17038691) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is (3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name(3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one
PubChem CID17038691
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name(3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one
SMILESC=CCN1/C(=C/c2ccc(OC)cc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H17NO4S/c1-3-12-20-17(13-14-8-10-15(24-2)11-9-14)19(21)16-6-4-5-7-18(16)25(20,22)23/h3-11,13H,1,12H2,2H3/b17-13+
InChIKeySIYVJDUQETUFSA-GHRIWEEISA-N
XLogP3.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one
CID 53399792
3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 71965394
2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 71830005
ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate
CID 53400137
(2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one
CID 59748679
2-[(4-methoxyphenyl)methylidene]-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide
CID 139083181
3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one
CID 71965438
(3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one
CID 17038677
2-[(4-methoxyphenyl)sulfonylsulfanylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 23523719
(3Z)-3-[(4-methoxyphenyl)methylidene]indene-1-carbaldehyde
CID 177419708
(3E)-3-[(4-chlorophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
CID 71479587
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one?
The IUPAC name of (3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one (CID 17038691) is (3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for (3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one?
The canonical SMILES for (3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one is C=CCN1/C(=C/c2ccc(OC)cc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one?
The InChIKey is SIYVJDUQETUFSA-GHRIWEEISA-N. The full InChI is InChI=1S/C19H17NO4S/c1-3-12-20-17(13-14-8-10-15(24-2)11-9-14)19(21)16-6-4-5-7-18(16)25(20,22)23/h3-11,13H,1,12H2,2H3/b17-13+.
What are the key properties of (3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one?
(3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one has a molecular weight of 355.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 17038691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).