3-[(4-bromophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H17BrN2O2S — CID 73019117

IUPAC3-[(4-bromophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(C=C2SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C19H17BrN2O2S/c1-21(2)16-9-5-13(6-10-16)11-17-18(23)22(19(24)25-17)12-14-3-7-15(20)8-4-14/h3-11H,12H2,1-2H3
InChIKeyLHEZZMJLYVATKF-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.75
Rot. Bonds4

About 3-[(4-bromophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-[(4-bromophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 73019117) has the molecular formula C19H17BrN2O2S and a molecular weight of 417.33 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID73019117
Molecular FormulaC19H17BrN2O2S
Molecular Weight417.33 g/mol
Exact Mass416.02
IUPAC Name3-[(4-bromophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(C=C2SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C19H17BrN2O2S/c1-21(2)16-9-5-13(6-10-16)11-17-18(23)22(19(24)25-17)12-14-3-7-15(20)8-4-14/h3-11H,12H2,1-2H3
InChIKeyLHEZZMJLYVATKF-UHFFFAOYSA-N
XLogP4.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 3-[(4-bromophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(4-bromophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 73019117) is 3-[(4-bromophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)c1ccc(C=C2SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LHEZZMJLYVATKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2S/c1-21(2)16-9-5-13(6-10-16)11-17-18(23)22(19(24)25-17)12-14-3-7-15(20)8-4-14/h3-11H,12H2,1-2H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
3-[(4-bromophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 417.33 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 73019117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).