(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

C22H20BrCl2NO4S — CID 126241380

IUPAC(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccc(Cl)c(Cl)c3)cc2Br)C1=O
InChIInChI=1S/C22H20BrCl2NO4S/c1-3-7-26-21(27)20(31-22(26)28)10-14-9-18(29-4-2)19(11-15(14)23)30-12-13-5-6-16(24)17(25)8-13/h5-6,8-11H,3-4,7,12H2,1-2H3/b20-10+
InChIKeyBJGFPURFTIONLS-KEBDBYFISA-N
MW545.28 g/mol
LogP7.18
Rot. Bonds8

About (5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 126241380) has the molecular formula C22H20BrCl2NO4S and a molecular weight of 545.28 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
PubChem CID126241380
Molecular FormulaC22H20BrCl2NO4S
Molecular Weight545.28 g/mol
Exact Mass542.97
IUPAC Name(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccc(Cl)c(Cl)c3)cc2Br)C1=O
InChIInChI=1S/C22H20BrCl2NO4S/c1-3-7-26-21(27)20(31-22(26)28)10-14-9-18(29-4-2)19(11-15(14)23)30-12-13-5-6-16(24)17(25)8-13/h5-6,8-11H,3-4,7,12H2,1-2H3/b20-10+
InChIKeyBJGFPURFTIONLS-KEBDBYFISA-N
XLogP7.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.28
LogP ≤ 57.18
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-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126252249
(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126249063
(5Z)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126387284
(5E)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126252480
2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 126252972
2-[(5E)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130785
(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126240830
2-[(5E)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126129555
(5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126139281
4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126057477
propan-2-yl 2-[(5E)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126095718
methyl (2R)-2-[(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126106837

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 126241380) is (5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccc(Cl)c(Cl)c3)cc2Br)C1=O.
What is the InChIKey of (5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The InChIKey is BJGFPURFTIONLS-KEBDBYFISA-N. The full InChI is InChI=1S/C22H20BrCl2NO4S/c1-3-7-26-21(27)20(31-22(26)28)10-14-9-18(29-4-2)19(11-15(14)23)30-12-13-5-6-16(24)17(25)8-13/h5-6,8-11H,3-4,7,12H2,1-2H3/b20-10+.
What are the key properties of (5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 545.28 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126241380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).