(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C20H16BrCl2NO4S — CID 124664601

IUPAC(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1OC
InChIInChI=1S/C20H16BrCl2NO4S/c1-3-28-18-14(21)6-11(7-16(18)27-2)8-17-19(25)24(20(26)29-17)10-12-4-5-13(22)9-15(12)23/h4-9H,3,10H2,1-2H3/b17-8+
InChIKeyRVRAFJJNQNWPPY-CAOOACKPSA-N
MW517.23 g/mol
LogP6.40
Rot. Bonds6

About (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124664601) has the molecular formula C20H16BrCl2NO4S and a molecular weight of 517.23 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID124664601
Molecular FormulaC20H16BrCl2NO4S
Molecular Weight517.23 g/mol
Exact Mass514.94
IUPAC Name(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1OC
InChIInChI=1S/C20H16BrCl2NO4S/c1-3-28-18-14(21)6-11(7-16(18)27-2)8-17-19(25)24(20(26)29-17)10-12-4-5-13(22)9-15(12)23/h4-9H,3,10H2,1-2H3/b17-8+
InChIKeyRVRAFJJNQNWPPY-CAOOACKPSA-N
XLogP6.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.23
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664708
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6176584
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664306
(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126074509
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664636
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663197
butyl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126202483
methyl 5-[[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126394367
(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126028330
(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667721
2-methylpropyl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205055
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6188254

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124664601) is (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is RVRAFJJNQNWPPY-CAOOACKPSA-N. The full InChI is InChI=1S/C20H16BrCl2NO4S/c1-3-28-18-14(21)6-11(7-16(18)27-2)8-17-19(25)24(20(26)29-17)10-12-4-5-13(22)9-15(12)23/h4-9H,3,10H2,1-2H3/b17-8+.
What are the key properties of (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 517.23 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124664601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).