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

C20H14BrNO4S — CID 2275893

IUPAC(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1c(Br)cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C20H14BrNO4S/c1-3-9-26-18-15(21)10-13(11-16(18)25-2)12-17-19(23)22(20(24)27-17)14-7-5-4-6-8-14/h1,4-8,10-12H,9H2,2H3/b17-12+
InChIKeyJRAXZXQUFNMJGV-SFQUDFHCSA-N
MW444.31 g/mol
LogP4.71
Rot. Bonds5

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

(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 2275893) has the molecular formula C20H14BrNO4S and a molecular weight of 444.31 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
PubChem CID2275893
Molecular FormulaC20H14BrNO4S
Molecular Weight444.31 g/mol
Exact Mass442.98
IUPAC Name(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1c(Br)cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C20H14BrNO4S/c1-3-9-26-18-15(21)10-13(11-16(18)25-2)12-17-19(23)22(20(24)27-17)14-7-5-4-6-8-14/h1,4-8,10-12H,9H2,2H3/b17-12+
InChIKeyJRAXZXQUFNMJGV-SFQUDFHCSA-N
XLogP4.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 54.71
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126201198
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1348525
tert-butyl 2-[5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3470945
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 99889666
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1348512
3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2910899
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126063353
(5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871505
2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126222487
5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 4545708
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 4179896
(5E)-5-[[3-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870287

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 2275893) is (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is C#CCOc1c(Br)cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The InChIKey is JRAXZXQUFNMJGV-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H14BrNO4S/c1-3-9-26-18-15(21)10-13(11-16(18)25-2)12-17-19(23)22(20(24)27-17)14-7-5-4-6-8-14/h1,4-8,10-12H,9H2,2H3/b17-12+.
What are the key properties of (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 444.31 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2275893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).