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

C19H15BrClNO4S — CID 4179896

IUPAC5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C=C2SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OC
InChIInChI=1S/C19H15BrClNO4S/c1-3-26-15-8-11(7-14(20)17(15)25-2)9-16-18(23)22(19(24)27-16)13-6-4-5-12(21)10-13/h4-10H,3H2,1-2H3
InChIKeyRMVLNPGFSZJNGB-UHFFFAOYSA-N
MW468.76 g/mol
LogP5.75
Rot. Bonds5

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

5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 4179896) has the molecular formula C19H15BrClNO4S and a molecular weight of 468.76 g/mol. Its IUPAC name is 5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
PubChem CID4179896
Molecular FormulaC19H15BrClNO4S
Molecular Weight468.76 g/mol
Exact Mass466.96
IUPAC Name5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C=C2SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OC
InChIInChI=1S/C19H15BrClNO4S/c1-3-26-15-8-11(7-14(20)17(15)25-2)9-16-18(23)22(19(24)27-16)13-6-4-5-12(21)10-13/h4-10H,3H2,1-2H3
InChIKeyRMVLNPGFSZJNGB-UHFFFAOYSA-N
XLogP5.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 55.75
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-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126209566
methyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 126223057
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126217573
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215547
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1332240
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 2913213
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126218978
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346180
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126217197
methyl 2-[2-bromo-4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 126196683
(5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126225223
(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126194890

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 4179896) is 5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(C=C2SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OC.
What is the InChIKey of 5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is RMVLNPGFSZJNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClNO4S/c1-3-26-15-8-11(7-14(20)17(15)25-2)9-16-18(23)22(19(24)27-16)13-6-4-5-12(21)10-13/h4-10H,3H2,1-2H3.
What are the key properties of 5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 468.76 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4179896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).