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

C22H22BrNO4S — CID 126143225

IUPAC(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Br)c1OC
InChIInChI=1S/C22H22BrNO4S/c1-3-28-18-13-16(12-17(23)20(18)27-2)14-19-21(25)24(22(26)29-19)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,7,10-11H2,1-2H3/b19-14+
InChIKeyZCQAEOFRLDQXBM-XMHGGMMESA-N
MW476.39 g/mol
LogP5.53
Rot. Bonds8

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

(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126143225) has the molecular formula C22H22BrNO4S and a molecular weight of 476.39 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
PubChem CID126143225
Molecular FormulaC22H22BrNO4S
Molecular Weight476.39 g/mol
Exact Mass475.05
IUPAC Name(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Br)c1OC
InChIInChI=1S/C22H22BrNO4S/c1-3-28-18-13-16(12-17(23)20(18)27-2)14-19-21(25)24(22(26)29-19)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,7,10-11H2,1-2H3/b19-14+
InChIKeyZCQAEOFRLDQXBM-XMHGGMMESA-N
XLogP5.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.39
LogP ≤ 55.53
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-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126136155
4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126138170
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126135630
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126175686
(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126136521
(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126129222
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126154506
(5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126132787
(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126012120
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220746
(5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2195851
(5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126135488

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126143225) is (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Br)c1OC.
What is the InChIKey of (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is ZCQAEOFRLDQXBM-XMHGGMMESA-N. The full InChI is InChI=1S/C22H22BrNO4S/c1-3-28-18-13-16(12-17(23)20(18)27-2)14-19-21(25)24(22(26)29-19)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,7,10-11H2,1-2H3/b19-14+.
What are the key properties of (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 476.39 g/mol, XLogP of 5.53, 8 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-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126143225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).