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

C17H11BrFNO3S — CID 1363495

IUPAC(5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)S1
InChIInChI=1S/C17H11BrFNO3S/c18-13-7-11(8-15-16(21)20-17(22)24-15)3-6-14(13)23-9-10-1-4-12(19)5-2-10/h1-8H,9H2,(H,20,21,22)/b15-8+
InChIKeyRCUOMVATVBUDLP-OVCLIPMQSA-N
MW408.25 g/mol
LogP4.49
Rot. Bonds4

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

(5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1363495) has the molecular formula C17H11BrFNO3S and a molecular weight of 408.25 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1363495
Molecular FormulaC17H11BrFNO3S
Molecular Weight408.25 g/mol
Exact Mass406.96
IUPAC Name(5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)S1
InChIInChI=1S/C17H11BrFNO3S/c18-13-7-11(8-15-16(21)20-17(22)24-15)3-6-14(13)23-9-10-1-4-12(19)5-2-10/h1-8H,9H2,(H,20,21,22)/b15-8+
InChIKeyRCUOMVATVBUDLP-OVCLIPMQSA-N
XLogP4.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 1363495) is (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)S1.
What is the InChIKey of (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RCUOMVATVBUDLP-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H11BrFNO3S/c18-13-7-11(8-15-16(21)20-17(22)24-15)3-6-14(13)23-9-10-1-4-12(19)5-2-10/h1-8H,9H2,(H,20,21,22)/b15-8+.
What are the key properties of (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 408.25 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1363495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).