(5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C22H21BrN2O2S — CID 18773412

IUPAC(5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1N1CCCC1
InChIInChI=1S/C22H21BrN2O2S/c1-15-12-17(6-9-19(15)24-10-2-3-11-24)13-20-21(26)25(22(27)28-20)14-16-4-7-18(23)8-5-16/h4-9,12-13H,2-3,10-11,14H2,1H3/b20-13+
InChIKeyTYSXPOUJQXGPIH-DEDYPNTBSA-N
MW457.39 g/mol
LogP5.59
Rot. Bonds4

About (5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18773412) has the molecular formula C22H21BrN2O2S and a molecular weight of 457.39 g/mol. Its IUPAC name is (5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18773412
Molecular FormulaC22H21BrN2O2S
Molecular Weight457.39 g/mol
Exact Mass456.05
IUPAC Name(5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1N1CCCC1
InChIInChI=1S/C22H21BrN2O2S/c1-15-12-17(6-9-19(15)24-10-2-3-11-24)13-20-21(26)25(22(27)28-20)14-16-4-7-18(23)8-5-16/h4-9,12-13H,2-3,10-11,14H2,1H3/b20-13+
InChIKeyTYSXPOUJQXGPIH-DEDYPNTBSA-N
XLogP5.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 55.59
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[(4-chlorophenyl)methyl]-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126246317
N-butyl-2-[(5Z)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126219174
(5Z)-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215676
5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2901200
3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4591456
(5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124666759
3-[(4-bromophenyl)methyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5067940
(5E)-3-ethyl-2-(4-methylphenyl)imino-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8555041
(5E)-3-[(4-bromophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50862214
3-[(5E)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126103721
N-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 18773378
(5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124546384

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 18773412) is (5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1N1CCCC1.
What is the InChIKey of (5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is TYSXPOUJQXGPIH-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H21BrN2O2S/c1-15-12-17(6-9-19(15)24-10-2-3-11-24)13-20-21(26)25(22(27)28-20)14-16-4-7-18(23)8-5-16/h4-9,12-13H,2-3,10-11,14H2,1H3/b20-13+.
What are the key properties of (5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 457.39 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18773412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).