(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H17ClN2O4S — CID 124640711

IUPAC(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1
InChIInChI=1S/C20H17ClN2O4S/c1-22(2)14-5-3-12(4-6-14)7-18-19(24)23(20(25)28-18)10-13-8-16-17(9-15(13)21)27-11-26-16/h3-9H,10-11H2,1-2H3/b18-7+
InChIKeyPSIRRWPOZNQDTF-CNHKJKLMSA-N
MW416.89 g/mol
LogP4.37
Rot. Bonds4

About (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124640711) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID124640711
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1
InChIInChI=1S/C20H17ClN2O4S/c1-22(2)14-5-3-12(4-6-14)7-18-19(24)23(20(25)28-18)10-13-8-16-17(9-15(13)21)27-11-26-16/h3-9H,10-11H2,1-2H3/b18-7+
InChIKeyPSIRRWPOZNQDTF-CNHKJKLMSA-N
XLogP4.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124668472
(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668018
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124640707
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124640798
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione
CID 11840205
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6504919
3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2874189
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 124640819
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1307443
(5Z)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 88888202
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668189
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124668519

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124640711) is (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)c1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1.
What is the InChIKey of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PSIRRWPOZNQDTF-CNHKJKLMSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-22(2)14-5-3-12(4-6-14)7-18-19(24)23(20(25)28-18)10-13-8-16-17(9-15(13)21)27-11-26-16/h3-9H,10-11H2,1-2H3/b18-7+.
What are the key properties of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 416.89 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124640711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).