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

C21H23NO4S — CID 53399792

IUPAC3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one
SMILESCCCCCN1C(=Cc2ccc(OC)cc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H23NO4S/c1-3-4-7-14-22-19(15-16-10-12-17(26-2)13-11-16)21(23)18-8-5-6-9-20(18)27(22,24)25/h5-6,8-13,15H,3-4,7,14H2,1-2H3
InChIKeyGNVKCOZOVKREQA-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.11
Rot. Bonds6

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

3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one (PubChem CID 53399792) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one
PubChem CID53399792
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one
SMILESCCCCCN1C(=Cc2ccc(OC)cc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H23NO4S/c1-3-4-7-14-22-19(15-16-10-12-17(26-2)13-11-16)21(23)18-8-5-6-9-20(18)27(22,24)25/h5-6,8-13,15H,3-4,7,14H2,1-2H3
InChIKeyGNVKCOZOVKREQA-UHFFFAOYSA-N
XLogP4.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one
CID 17038691
ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate
CID 53400137
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
1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one
CID 71965035
(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
2-butyl-6-methoxy-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 139664353
1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 73243048

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one (CID 53399792) is 3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one is CCCCCN1C(=Cc2ccc(OC)cc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one?
The InChIKey is GNVKCOZOVKREQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-4-7-14-22-19(15-16-10-12-17(26-2)13-11-16)21(23)18-8-5-6-9-20(18)27(22,24)25/h5-6,8-13,15H,3-4,7,14H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one?
3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one has a molecular weight of 385.49 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 53399792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).