1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one

C21H20N2O2S — CID 55500155

IUPAC1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(/C=C/C(=O)N2CCSc3ccccc32)cc1
InChIInChI=1S/C21H20N2O2S/c24-20-6-3-13-22(20)17-10-7-16(8-11-17)9-12-21(25)23-14-15-26-19-5-2-1-4-18(19)23/h1-2,4-5,7-12H,3,6,13-15H2/b12-9+
InChIKeyUSFFDUBTSYGXJU-FMIVXFBMSA-N
MW364.47 g/mol
LogP3.97
Rot. Bonds3

About 1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one

1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one (PubChem CID 55500155) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
PubChem CID55500155
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(/C=C/C(=O)N2CCSc3ccccc32)cc1
InChIInChI=1S/C21H20N2O2S/c24-20-6-3-13-22(20)17-10-7-16(8-11-17)9-12-21(25)23-14-15-26-19-5-2-1-4-18(19)23/h1-2,4-5,7-12H,3,6,13-15H2/b12-9+
InChIKeyUSFFDUBTSYGXJU-FMIVXFBMSA-N
XLogP3.97
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 ≤ 53.97
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-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 24653461
(E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 18284496
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one
CID 18289970
methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate
CID 55514251
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
(E)-N-(2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 17439134
4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[phenyl(thiophen-2-yl)methyl]prop-2-enamide
CID 46566075
1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one
CID 55491590
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-phenylmethoxyprop-2-enamide
CID 25490304
(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one
CID 15533131
(E)-3-(4-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8716549

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one (CID 55500155) is 1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(/C=C/C(=O)N2CCSc3ccccc32)cc1.
What is the InChIKey of 1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The InChIKey is USFFDUBTSYGXJU-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H20N2O2S/c24-20-6-3-13-22(20)17-10-7-16(8-11-17)9-12-21(25)23-14-15-26-19-5-2-1-4-18(19)23/h1-2,4-5,7-12H,3,6,13-15H2/b12-9+.
What are the key properties of 1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one has a molecular weight of 364.47 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 55500155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).