5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one

C25H23BrN2O2S — CID 4319389

IUPAC5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
SMILESCCc1ccc(NC2NC(=O)C(=Cc3ccc(OCc4ccc(Br)cc4)cc3)S2)cc1
InChIInChI=1S/C25H23BrN2O2S/c1-2-17-5-11-21(12-6-17)27-25-28-24(29)23(31-25)15-18-7-13-22(14-8-18)30-16-19-3-9-20(26)10-4-19/h3-15,25,27H,2,16H2,1H3,(H,28,29)
InChIKeyHPBVBJNAUDTMJC-UHFFFAOYSA-N
MW495.44 g/mol
LogP6.19
Rot. Bonds7

About 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one

5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one (PubChem CID 4319389) has the molecular formula C25H23BrN2O2S and a molecular weight of 495.44 g/mol. Its IUPAC name is 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
PubChem CID4319389
Molecular FormulaC25H23BrN2O2S
Molecular Weight495.44 g/mol
Exact Mass494.07
IUPAC Name5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
SMILESCCc1ccc(NC2NC(=O)C(=Cc3ccc(OCc4ccc(Br)cc4)cc3)S2)cc1
InChIInChI=1S/C25H23BrN2O2S/c1-2-17-5-11-21(12-6-17)27-25-28-24(29)23(31-25)15-18-7-13-22(14-8-18)30-16-19-3-9-20(26)10-4-19/h3-15,25,27H,2,16H2,1H3,(H,28,29)
InChIKeyHPBVBJNAUDTMJC-UHFFFAOYSA-N
XLogP6.19
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.44
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one (CID 4319389) is 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one is CCc1ccc(NC2NC(=O)C(=Cc3ccc(OCc4ccc(Br)cc4)cc3)S2)cc1.
What is the InChIKey of 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
The InChIKey is HPBVBJNAUDTMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O2S/c1-2-17-5-11-21(12-6-17)27-25-28-24(29)23(31-25)15-18-7-13-22(14-8-18)30-16-19-3-9-20(26)10-4-19/h3-15,25,27H,2,16H2,1H3,(H,28,29).
What are the key properties of 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one has a molecular weight of 495.44 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4319389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).