1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one

C23H20N2O3S — CID 71965035

IUPAC1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one
SMILESO=C1C(=Cc2cccnc2)N(CCCc2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H20N2O3S/c26-23-20-12-4-5-13-22(20)29(27,28)25(15-7-11-18-8-2-1-3-9-18)21(23)16-19-10-6-14-24-17-19/h1-6,8-10,12-14,16-17H,7,11,15H2
InChIKeyPCAUHLINFHTSSH-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.94
Rot. Bonds5

About 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one

1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one (PubChem CID 71965035) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one
PubChem CID71965035
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one
SMILESO=C1C(=Cc2cccnc2)N(CCCc2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H20N2O3S/c26-23-20-12-4-5-13-22(20)29(27,28)25(15-7-11-18-8-2-1-3-9-18)21(23)16-19-10-6-14-24-17-19/h1-6,8-10,12-14,16-17H,7,11,15H2
InChIKeyPCAUHLINFHTSSH-UHFFFAOYSA-N
XLogP3.94
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 71830005
3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one
CID 53399792
8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
CID 71845911
3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 71965394
(3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one
CID 17038677
3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one
CID 75179979
(3E,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
CID 2265242
2-(10-pyridin-3-yldecyl)isoindole-1,3-dione
CID 11394426
2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 30400458
(3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one
CID 42537454
1-methyl-3-(pyridin-3-ylmethylidene)indol-2-one
CID 964257

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one?
The IUPAC name of 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one (CID 71965035) is 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one is O=C1C(=Cc2cccnc2)N(CCCc2ccccc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one?
The InChIKey is PCAUHLINFHTSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c26-23-20-12-4-5-13-22(20)29(27,28)25(15-7-11-18-8-2-1-3-9-18)21(23)16-19-10-6-14-24-17-19/h1-6,8-10,12-14,16-17H,7,11,15H2.
What are the key properties of 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one?
1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one has a molecular weight of 404.49 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 71965035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).