2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one

C20H22N2O2S — CID 54253248

IUPAC2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESCN(C)CCCOc1ccc(C=C2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C20H22N2O2S/c1-22(2)12-5-13-24-16-10-8-15(9-11-16)14-19-20(23)21-17-6-3-4-7-18(17)25-19/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,21,23)
InChIKeyQYFXEHUFRZZARX-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.10
Rot. Bonds6

About 2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one

2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 54253248) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID54253248
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESCN(C)CCCOc1ccc(C=C2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C20H22N2O2S/c1-22(2)12-5-13-24-16-10-8-15(9-11-16)14-19-20(23)21-17-6-3-4-7-18(17)25-19/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,21,23)
InChIKeyQYFXEHUFRZZARX-UHFFFAOYSA-N
XLogP4.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
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

2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile
CID 126115119
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
5-[[4-[5-[4-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142633467
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
5-[[4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906659
(5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 20617408
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
CID 7996424
(5Z)-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946619
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 92967150
N-[2-[butyl(methyl)amino]ethyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 4307945
1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea
CID 10408500

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one (CID 54253248) is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one is CN(C)CCCOc1ccc(C=C2Sc3ccccc3NC2=O)cc1.
What is the InChIKey of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is QYFXEHUFRZZARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-22(2)12-5-13-24-16-10-8-15(9-11-16)14-19-20(23)21-17-6-3-4-7-18(17)25-19/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,21,23).
What are the key properties of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 354.48 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 54253248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).