(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione

C23H23BrINO4S — CID 126067869

IUPAC(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)S/C(=C\c2cc(I)c(OCc3ccc(Br)cc3)c(OCC)c2)C1=O
InChIInChI=1S/C23H23BrINO4S/c1-3-5-10-26-22(27)20(31-23(26)28)13-16-11-18(25)21(19(12-16)29-4-2)30-14-15-6-8-17(24)9-7-15/h6-9,11-13H,3-5,10,14H2,1-2H3/b20-13-
InChIKeyXWFCFQILXBVXAQ-MOSHPQCFSA-N
MW616.32 g/mol
LogP6.87
Rot. Bonds9

About (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione (PubChem CID 126067869) has the molecular formula C23H23BrINO4S and a molecular weight of 616.32 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
PubChem CID126067869
Molecular FormulaC23H23BrINO4S
Molecular Weight616.32 g/mol
Exact Mass614.96
IUPAC Name(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)S/C(=C\c2cc(I)c(OCc3ccc(Br)cc3)c(OCC)c2)C1=O
InChIInChI=1S/C23H23BrINO4S/c1-3-5-10-26-22(27)20(31-23(26)28)13-16-11-18(25)21(19(12-16)29-4-2)30-14-15-6-8-17(24)9-7-15/h6-9,11-13H,3-5,10,14H2,1-2H3/b20-13-
InChIKeyXWFCFQILXBVXAQ-MOSHPQCFSA-N
XLogP6.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.32
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-butyl-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126060164
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126058005
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126036170
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126244288
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126233072
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126154506
(5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124663010
2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126144349
4-[[4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126144434
ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126060860
(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126063427
(5E)-3-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126197502

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione (CID 126067869) is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione is CCCCN1C(=O)S/C(=C\c2cc(I)c(OCc3ccc(Br)cc3)c(OCC)c2)C1=O.
What is the InChIKey of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione?
The InChIKey is XWFCFQILXBVXAQ-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H23BrINO4S/c1-3-5-10-26-22(27)20(31-23(26)28)13-16-11-18(25)21(19(12-16)29-4-2)30-14-15-6-8-17(24)9-7-15/h6-9,11-13H,3-5,10,14H2,1-2H3/b20-13-.
What are the key properties of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione has a molecular weight of 616.32 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126067869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).