(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one

C22H24N2O3S — CID 42937217

IUPAC(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)N1CCCC1c1ccccc1
InChIInChI=1S/C22H24N2O3S/c25-22(23-15-4-8-21(23)19-6-2-1-3-7-19)14-11-18-9-12-20(13-10-18)24-16-5-17-28(24,26)27/h1-3,6-7,9-14,21H,4-5,8,15-17H2/b14-11+
InChIKeyQUWQWUCQWWHMDS-SDNWHVSQSA-N
MW396.51 g/mol
LogP3.60
Rot. Bonds4

About (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one

(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 42937217) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one
PubChem CID42937217
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)N1CCCC1c1ccccc1
InChIInChI=1S/C22H24N2O3S/c25-22(23-15-4-8-21(23)19-6-2-1-3-7-19)14-11-18-9-12-20(13-10-18)24-16-5-17-28(24,26)27/h1-3,6-7,9-14,21H,4-5,8,15-17H2/b14-11+
InChIKeyQUWQWUCQWWHMDS-SDNWHVSQSA-N
XLogP3.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.60
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

3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(2-phenylpyrrolidin-1-yl)methanone
CID 51319088
(E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one
CID 31243001
methyl 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate
CID 56548430
N-hydroxy-3-[4-[1-(2-phenylacetyl)pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 76728695
tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
CID 55973426
(E)-N-(dicyclopropylmethyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide
CID 49342808
(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 51334156
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 51333727
(E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 42923748
(E)-1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 51075210
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2S)-2-phenylazepan-1-yl]ethanone
CID 99840592

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one (CID 42937217) is (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)N1CCCC1c1ccccc1.
What is the InChIKey of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is QUWQWUCQWWHMDS-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H24N2O3S/c25-22(23-15-4-8-21(23)19-6-2-1-3-7-19)14-11-18-9-12-20(13-10-18)24-16-5-17-28(24,26)27/h1-3,6-7,9-14,21H,4-5,8,15-17H2/b14-11+.
What are the key properties of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one?
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 396.51 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 42937217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).