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

C24H16BrClFNO3S — CID 4162767

IUPAC5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C24H16BrClFNO3S/c25-20-11-17(5-10-21(20)31-14-16-1-6-18(26)7-2-16)12-22-23(29)28(24(30)32-22)13-15-3-8-19(27)9-4-15/h1-12H,13-14H2
InChIKeyHLYLWUFCRIBADO-UHFFFAOYSA-N
MW532.82 g/mol
LogP7.06
Rot. Bonds6

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

5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 4162767) has the molecular formula C24H16BrClFNO3S and a molecular weight of 532.82 g/mol. Its IUPAC name is 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID4162767
Molecular FormulaC24H16BrClFNO3S
Molecular Weight532.82 g/mol
Exact Mass530.97
IUPAC Name5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C24H16BrClFNO3S/c25-20-11-17(5-10-21(20)31-14-16-1-6-18(26)7-2-16)12-22-23(29)28(24(30)32-22)13-15-3-8-19(27)9-4-15/h1-12H,13-14H2
InChIKeyHLYLWUFCRIBADO-UHFFFAOYSA-N
XLogP7.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.82
LogP ≤ 57.06
H-Bond Donors ≤ 50
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 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 4162767) is 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is HLYLWUFCRIBADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrClFNO3S/c25-20-11-17(5-10-21(20)31-14-16-1-6-18(26)7-2-16)12-22-23(29)28(24(30)32-22)13-15-3-8-19(27)9-4-15/h1-12H,13-14H2.
What are the key properties of 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 532.82 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4162767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).