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

C22H21BrN2O2S — CID 126176705

IUPAC(5E)-3-[(3-bromophenyl)methyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(N2CCCC2)ccc1/C=C1/SC(=O)N(Cc2cccc(Br)c2)C1=O
InChIInChI=1S/C22H21BrN2O2S/c1-15-11-19(24-9-2-3-10-24)8-7-17(15)13-20-21(26)25(22(27)28-20)14-16-5-4-6-18(23)12-16/h4-8,11-13H,2-3,9-10,14H2,1H3/b20-13+
InChIKeyVQSXQYBKBKDIJG-DEDYPNTBSA-N
MW457.39 g/mol
LogP5.59
Rot. Bonds4

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

(5E)-3-[(3-bromophenyl)methyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126176705) has the molecular formula C22H21BrN2O2S and a molecular weight of 457.39 g/mol. Its IUPAC name is (5E)-3-[(3-bromophenyl)methyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(3-bromophenyl)methyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126176705
Molecular FormulaC22H21BrN2O2S
Molecular Weight457.39 g/mol
Exact Mass456.05
IUPAC Name(5E)-3-[(3-bromophenyl)methyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(N2CCCC2)ccc1/C=C1/SC(=O)N(Cc2cccc(Br)c2)C1=O
InChIInChI=1S/C22H21BrN2O2S/c1-15-11-19(24-9-2-3-10-24)8-7-17(15)13-20-21(26)25(22(27)28-20)14-16-5-4-6-18(23)12-16/h4-8,11-13H,2-3,9-10,14H2,1H3/b20-13+
InChIKeyVQSXQYBKBKDIJG-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)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2289644
(5Z)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1320607
(5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126162636
2-[(5E)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126367763
(5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 126172216
(5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1303838
(5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126063558
(5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126158947
(5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126168559
3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5214080
3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4206765
(5E)-3-[(4-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18773412

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(3-bromophenyl)methyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(3-bromophenyl)methyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126176705) is (5E)-3-[(3-bromophenyl)methyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(3-bromophenyl)methyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(3-bromophenyl)methyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(N2CCCC2)ccc1/C=C1/SC(=O)N(Cc2cccc(Br)c2)C1=O.
What is the InChIKey of (5E)-3-[(3-bromophenyl)methyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VQSXQYBKBKDIJG-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H21BrN2O2S/c1-15-11-19(24-9-2-3-10-24)8-7-17(15)13-20-21(26)25(22(27)28-20)14-16-5-4-6-18(23)12-16/h4-8,11-13H,2-3,9-10,14H2,1H3/b20-13+.
What are the key properties of (5E)-3-[(3-bromophenyl)methyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(3-bromophenyl)methyl]-5-[(2-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-[(3-bromophenyl)methyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126176705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).