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

C26H22BrNO4S — CID 124667391

IUPAC(5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OCc1ccccc1
InChIInChI=1S/C26H22BrNO4S/c1-2-31-23-14-19(12-13-22(23)32-17-18-8-4-3-5-9-18)15-24-25(29)28(26(30)33-24)16-20-10-6-7-11-21(20)27/h3-15H,2,16-17H2,1H3/b24-15+
InChIKeyKLLNBWFBZSXNRV-BUVRLJJBSA-N
MW524.44 g/mol
LogP6.66
Rot. Bonds8

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

(5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667391) has the molecular formula C26H22BrNO4S and a molecular weight of 524.44 g/mol. Its IUPAC name is (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID124667391
Molecular FormulaC26H22BrNO4S
Molecular Weight524.44 g/mol
Exact Mass523.05
IUPAC Name(5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OCc1ccccc1
InChIInChI=1S/C26H22BrNO4S/c1-2-31-23-14-19(12-13-22(23)32-17-18-8-4-3-5-9-18)15-24-25(29)28(26(30)33-24)16-20-10-6-7-11-21(20)27/h3-15H,2,16-17H2,1H3/b24-15+
InChIKeyKLLNBWFBZSXNRV-BUVRLJJBSA-N
XLogP6.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.44
LogP ≤ 56.66
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-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667358
(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124664609
(5E)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665501
ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4279913
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376544
(5E)-3-benzyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273066
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376471
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(2-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667438
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126012095
(5E)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126031348
5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2911130
3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3496747

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124667391) is (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OCc1ccccc1.
What is the InChIKey of (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KLLNBWFBZSXNRV-BUVRLJJBSA-N. The full InChI is InChI=1S/C26H22BrNO4S/c1-2-31-23-14-19(12-13-22(23)32-17-18-8-4-3-5-9-18)15-24-25(29)28(26(30)33-24)16-20-10-6-7-11-21(20)27/h3-15H,2,16-17H2,1H3/b24-15+.
What are the key properties of (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 524.44 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).