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

C19H13BrClNO4S — CID 126370460

IUPAC(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C19H13BrClNO4S/c1-26-16-7-4-13(20)8-12(16)9-17-18(24)22(19(25)27-17)10-15(23)11-2-5-14(21)6-3-11/h2-9H,10H2,1H3/b17-9+
InChIKeyODIIIJBGKSOMNH-RQZCQDPDSA-N
MW466.74 g/mol
LogP5.03
Rot. Bonds5

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

(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126370460) has the molecular formula C19H13BrClNO4S and a molecular weight of 466.74 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID126370460
Molecular FormulaC19H13BrClNO4S
Molecular Weight466.74 g/mol
Exact Mass464.94
IUPAC Name(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C19H13BrClNO4S/c1-26-16-7-4-13(20)8-12(16)9-17-18(24)22(19(25)27-17)10-15(23)11-2-5-14(21)6-3-11/h2-9H,10H2,1H3/b17-9+
InChIKeyODIIIJBGKSOMNH-RQZCQDPDSA-N
XLogP5.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.74
LogP ≤ 55.03
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

5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 1327014
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126277597
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126275476
(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126281253
(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126225828
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126347087
ethyl 2-[4-bromo-2-[(E)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126230897
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126224732
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126257734
2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide
CID 126223429
ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126049517
(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126224878

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126370460) is (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ODIIIJBGKSOMNH-RQZCQDPDSA-N. The full InChI is InChI=1S/C19H13BrClNO4S/c1-26-16-7-4-13(20)8-12(16)9-17-18(24)22(19(25)27-17)10-15(23)11-2-5-14(21)6-3-11/h2-9H,10H2,1H3/b17-9+.
What are the key properties of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 466.74 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126370460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).