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

C22H21ClN2O3S — CID 126246317

IUPAC(5E)-3-[(4-chlorophenyl)methyl]-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1N1CCOCC1
InChIInChI=1S/C22H21ClN2O3S/c1-15-12-17(4-7-19(15)24-8-10-28-11-9-24)13-20-21(26)25(22(27)29-20)14-16-2-5-18(23)6-3-16/h2-7,12-13H,8-11,14H2,1H3/b20-13+
InChIKeyJSYLRPKJIBVWOU-DEDYPNTBSA-N
MW428.94 g/mol
LogP4.72
Rot. Bonds4

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

(5E)-3-[(4-chlorophenyl)methyl]-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126246317) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is (5E)-3-[(4-chlorophenyl)methyl]-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(4-chlorophenyl)methyl]-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126246317
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC Name(5E)-3-[(4-chlorophenyl)methyl]-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1N1CCOCC1
InChIInChI=1S/C22H21ClN2O3S/c1-15-12-17(4-7-19(15)24-8-10-28-11-9-24)13-20-21(26)25(22(27)29-20)14-16-2-5-18(23)6-3-16/h2-7,12-13H,8-11,14H2,1H3/b20-13+
InChIKeyJSYLRPKJIBVWOU-DEDYPNTBSA-N
XLogP4.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bromophenyl)methyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18773412
N-(2-chlorophenyl)-2-[(5E)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126226955
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124666098
(5E)-3-[(4-chlorophenyl)methyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663646
(5Z)-3-[(4-chlorophenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126245517
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668114
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 99887281
(5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6274302
(5Z)-5-benzylidene-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2173083
(5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126240594
(5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one
CID 7346432
3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4182607

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-chlorophenyl)methyl]-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(4-chlorophenyl)methyl]-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126246317) is (5E)-3-[(4-chlorophenyl)methyl]-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(4-chlorophenyl)methyl]-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(4-chlorophenyl)methyl]-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1N1CCOCC1.
What is the InChIKey of (5E)-3-[(4-chlorophenyl)methyl]-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JSYLRPKJIBVWOU-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-15-12-17(4-7-19(15)24-8-10-28-11-9-24)13-20-21(26)25(22(27)29-20)14-16-2-5-18(23)6-3-16/h2-7,12-13H,8-11,14H2,1H3/b20-13+.
What are the key properties of (5E)-3-[(4-chlorophenyl)methyl]-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(4-chlorophenyl)methyl]-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 428.94 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(4-chlorophenyl)methyl]-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126246317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).