2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one

C21H20N2O2S — CID 4215951

IUPAC2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)C(=Cc2ccccc2)Sc2ccccc21)N1CCCC1
InChIInChI=1S/C21H20N2O2S/c24-20(22-12-6-7-13-22)15-23-17-10-4-5-11-18(17)26-19(21(23)25)14-16-8-2-1-3-9-16/h1-5,8-11,14H,6-7,12-13,15H2
InChIKeyMPLOMSZPOXDWCW-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.79
Rot. Bonds3

About 2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one

2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one (PubChem CID 4215951) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one
PubChem CID4215951
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)C(=Cc2ccccc2)Sc2ccccc21)N1CCCC1
InChIInChI=1S/C21H20N2O2S/c24-20(22-12-6-7-13-22)15-23-17-10-4-5-11-18(17)26-19(21(23)25)14-16-8-2-1-3-9-16/h1-5,8-11,14H,6-7,12-13,15H2
InChIKeyMPLOMSZPOXDWCW-UHFFFAOYSA-N
XLogP3.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-benzylidene-3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-4-carboxamide
CID 5020548
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 139048746
5-benzylidene-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4755559
(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzothiazin-3-one
CID 46250921
4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 3541409
2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetic acid
CID 3628338
2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4133898
(2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 46372943
(2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 46372601
(2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 46251030
2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 70271743
(2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one
CID 139050499

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one (CID 4215951) is 2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one is O=C(CN1C(=O)C(=Cc2ccccc2)Sc2ccccc21)N1CCCC1.
What is the InChIKey of 2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one?
The InChIKey is MPLOMSZPOXDWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c24-20(22-12-6-7-13-22)15-23-17-10-4-5-11-18(17)26-19(21(23)25)14-16-8-2-1-3-9-16/h1-5,8-11,14H,6-7,12-13,15H2.
What are the key properties of 2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one?
2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one has a molecular weight of 364.47 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 4215951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).