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

C23H13BrCl3NO3S — CID 126194642

IUPAC(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H13BrCl3NO3S/c24-15-2-8-20(31-12-13-1-7-18(26)19(27)9-13)14(10-15)11-21-22(29)28(23(30)32-21)17-5-3-16(25)4-6-17/h1-11H,12H2/b21-11+
InChIKeyHEMXDBJSTLLSEX-SRZZPIQSSA-N
MW569.69 g/mol
LogP8.23
Rot. Bonds5

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

(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126194642) has the molecular formula C23H13BrCl3NO3S and a molecular weight of 569.69 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
PubChem CID126194642
Molecular FormulaC23H13BrCl3NO3S
Molecular Weight569.69 g/mol
Exact Mass566.89
IUPAC Name(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H13BrCl3NO3S/c24-15-2-8-20(31-12-13-1-7-18(26)19(27)9-13)14(10-15)11-21-22(29)28(23(30)32-21)17-5-3-16(25)4-6-17/h1-11H,12H2/b21-11+
InChIKeyHEMXDBJSTLLSEX-SRZZPIQSSA-N
XLogP8.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[[4-bromo-2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126195250
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione
CID 18840887
(5Z)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352527
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 50870836
(5Z)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6534071
5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 5055668
(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126136357
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18840263
(5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126196669
(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2294146
(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126194356
(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21377148

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126194642) is (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is HEMXDBJSTLLSEX-SRZZPIQSSA-N. The full InChI is InChI=1S/C23H13BrCl3NO3S/c24-15-2-8-20(31-12-13-1-7-18(26)19(27)9-13)14(10-15)11-21-22(29)28(23(30)32-21)17-5-3-16(25)4-6-17/h1-11H,12H2/b21-11+.
What are the key properties of (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 569.69 g/mol, XLogP of 8.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126194642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).