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

C20H17Br2NO4S — CID 126175686

IUPAC(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc(Br)c1OC
InChIInChI=1S/C20H17Br2NO4S/c1-3-27-16-9-13(8-15(22)18(16)26-2)10-17-19(24)23(20(25)28-17)11-12-5-4-6-14(21)7-12/h4-10H,3,11H2,1-2H3/b17-10+
InChIKeyQJZIRADWNKBNJB-LICLKQGHSA-N
MW527.23 g/mol
LogP5.86
Rot. Bonds6

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

(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126175686) has the molecular formula C20H17Br2NO4S and a molecular weight of 527.23 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID126175686
Molecular FormulaC20H17Br2NO4S
Molecular Weight527.23 g/mol
Exact Mass524.92
IUPAC Name(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc(Br)c1OC
InChIInChI=1S/C20H17Br2NO4S/c1-3-27-16-9-13(8-15(22)18(16)26-2)10-17-19(24)23(20(25)28-17)11-12-5-4-6-14(21)7-12/h4-10H,3,11H2,1-2H3/b17-10+
InChIKeyQJZIRADWNKBNJB-LICLKQGHSA-N
XLogP5.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.23
LogP ≤ 55.86
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)-3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126164927
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126169095
3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5185245
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668524
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126143225
(5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2195851
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664708
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668220
methyl 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126172022
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6176584
(5Z)-3-[(3-bromophenyl)methyl]-5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126159573
(5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126162636

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126175686) is (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc(Br)c1OC.
What is the InChIKey of (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QJZIRADWNKBNJB-LICLKQGHSA-N. The full InChI is InChI=1S/C20H17Br2NO4S/c1-3-27-16-9-13(8-15(22)18(16)26-2)10-17-19(24)23(20(25)28-17)11-12-5-4-6-14(21)7-12/h4-10H,3,11H2,1-2H3/b17-10+.
What are the key properties of (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 527.23 g/mol, XLogP of 5.86, 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-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126175686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).