2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one

C24H22N2O3S — CID 71830005

IUPAC2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESCN(C)c1ccc(C=C2C(=O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C24H22N2O3S/c1-25(2)20-14-12-18(13-15-20)16-22-24(27)21-10-6-7-11-23(21)30(28,29)26(22)17-19-8-4-3-5-9-19/h3-16H,17H2,1-2H3
InChIKeyADGYLAQWKIOZTP-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.18
Rot. Bonds4

About 2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one

2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one (PubChem CID 71830005) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
PubChem CID71830005
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESCN(C)c1ccc(C=C2C(=O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C24H22N2O3S/c1-25(2)20-14-12-18(13-15-20)16-22-24(27)21-10-6-7-11-23(21)30(28,29)26(22)17-19-8-4-3-5-9-19/h3-16H,17H2,1-2H3
InChIKeyADGYLAQWKIOZTP-UHFFFAOYSA-N
XLogP4.18
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one
CID 71965438
1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 54125661
3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 71965394
ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate
CID 53400137
(3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one
CID 17038691
1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3673653
3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one
CID 53399792
(3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one
CID 17038677
1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one
CID 71965035
(5E)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]imidazolidine-2,4-dione
CID 68648545
3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2874189
2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylidenepyrazolidin-3-one
CID 4047190

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The IUPAC name of 2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one (CID 71830005) is 2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one is CN(C)c1ccc(C=C2C(=O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The InChIKey is ADGYLAQWKIOZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-25(2)20-14-12-18(13-15-20)16-22-24(27)21-10-6-7-11-23(21)30(28,29)26(22)17-19-8-4-3-5-9-19/h3-16H,17H2,1-2H3.
What are the key properties of 2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one has a molecular weight of 418.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 71830005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).