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

C18H13BrClNO4S — CID 126197471

IUPAC(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1O
InChIInChI=1S/C18H13BrClNO4S/c1-2-25-15-7-10(13(19)9-14(15)22)8-16-17(23)21(18(24)26-16)12-5-3-11(20)4-6-12/h3-9,22H,2H2,1H3/b16-8+
InChIKeyDZYXTLPLTDIVKD-LZYBPNLTSA-N
MW454.73 g/mol
LogP5.45
Rot. Bonds4

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

(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126197471) has the molecular formula C18H13BrClNO4S and a molecular weight of 454.73 g/mol. Its IUPAC name is (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
PubChem CID126197471
Molecular FormulaC18H13BrClNO4S
Molecular Weight454.73 g/mol
Exact Mass452.94
IUPAC Name(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1O
InChIInChI=1S/C18H13BrClNO4S/c1-2-25-15-7-10(13(19)9-14(15)22)8-16-17(23)21(18(24)26-16)12-5-3-11(20)4-6-12/h3-9,22H,2H2,1H3/b16-8+
InChIKeyDZYXTLPLTDIVKD-LZYBPNLTSA-N
XLogP5.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.73
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126194858
(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126196738
(5E)-3-(4-chlorophenyl)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87241484
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340332
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346613
2-[5-bromo-4-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 2902248
(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126067676
2-[2-bromo-4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126196224
(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126197258
(5E)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126208426
3-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2902485
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126196639

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126197471) is (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1O.
What is the InChIKey of (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is DZYXTLPLTDIVKD-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H13BrClNO4S/c1-2-25-15-7-10(13(19)9-14(15)22)8-16-17(23)21(18(24)26-16)12-5-3-11(20)4-6-12/h3-9,22H,2H2,1H3/b16-8+.
What are the key properties of (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 454.73 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126197471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).