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

C20H17BrFNO4S — CID 1231239

IUPAC(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c(Br)cc1OC
InChIInChI=1S/C20H17BrFNO4S/c1-3-27-17-8-13(15(21)10-16(17)26-2)9-18-19(24)23(20(25)28-18)11-12-4-6-14(22)7-5-12/h4-10H,3,11H2,1-2H3/b18-9-
InChIKeyWHUDUHUCHLCRAA-NVMNQCDNSA-N
MW466.33 g/mol
LogP5.23
Rot. Bonds6

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

(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 1231239) has the molecular formula C20H17BrFNO4S and a molecular weight of 466.33 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID1231239
Molecular FormulaC20H17BrFNO4S
Molecular Weight466.33 g/mol
Exact Mass465.00
IUPAC Name(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c(Br)cc1OC
InChIInChI=1S/C20H17BrFNO4S/c1-3-27-17-8-13(15(21)10-16(17)26-2)9-18-19(24)23(20(25)28-18)11-12-4-6-14(22)7-5-12/h4-10H,3,11H2,1-2H3/b18-9-
InChIKeyWHUDUHUCHLCRAA-NVMNQCDNSA-N
XLogP5.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.33
LogP ≤ 55.23
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 1231239) is (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c(Br)cc1OC.
What is the InChIKey of (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is WHUDUHUCHLCRAA-NVMNQCDNSA-N. The full InChI is InChI=1S/C20H17BrFNO4S/c1-3-27-17-8-13(15(21)10-16(17)26-2)9-18-19(24)23(20(25)28-18)11-12-4-6-14(22)7-5-12/h4-10H,3,11H2,1-2H3/b18-9-.
What are the key properties of (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 466.33 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1231239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).