5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C24H14BrCl3FNO3S — CID 4091796

IUPAC5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C24H14BrCl3FNO3S/c25-17-8-13(4-7-21(17)33-12-14-5-6-15(26)10-19(14)28)9-22-23(31)30(24(32)34-22)11-16-18(27)2-1-3-20(16)29/h1-10H,11-12H2
InChIKeyQDAYQDXYDGGJBJ-UHFFFAOYSA-N
MW601.71 g/mol
LogP8.36
Rot. Bonds6

About 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 4091796) has the molecular formula C24H14BrCl3FNO3S and a molecular weight of 601.71 g/mol. Its IUPAC name is 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID4091796
Molecular FormulaC24H14BrCl3FNO3S
Molecular Weight601.71 g/mol
Exact Mass598.89
IUPAC Name5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C24H14BrCl3FNO3S/c25-17-8-13(4-7-21(17)33-12-14-5-6-15(26)10-19(14)28)9-22-23(31)30(24(32)34-22)11-16-18(27)2-1-3-20(16)29/h1-10H,11-12H2
InChIKeyQDAYQDXYDGGJBJ-UHFFFAOYSA-N
XLogP8.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 58.36
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-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 4091796) is 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)N1Cc1c(F)cccc1Cl.
What is the InChIKey of 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QDAYQDXYDGGJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrCl3FNO3S/c25-17-8-13(4-7-21(17)33-12-14-5-6-15(26)10-19(14)28)9-22-23(31)30(24(32)34-22)11-16-18(27)2-1-3-20(16)29/h1-10H,11-12H2.
What are the key properties of 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 601.71 g/mol, XLogP of 8.36, 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-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4091796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).