4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide

C26H25BrN4O2S — CID 3494602

IUPAC4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide
SMILESCN(C)c1ccc(C=NNC(=O)c2ccc(C3SCC(=O)N3Cc3ccccc3)cc2)cc1Br
InChIInChI=1S/C26H25BrN4O2S/c1-30(2)23-13-8-19(14-22(23)27)15-28-29-25(33)20-9-11-21(12-10-20)26-31(24(32)17-34-26)16-18-6-4-3-5-7-18/h3-15,26H,16-17H2,1-2H3,(H,29,33)
InChIKeyHLXUZKRIFBTHTN-UHFFFAOYSA-N
MW537.48 g/mol
LogP5.05
Rot. Bonds7

About 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide

4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide (PubChem CID 3494602) has the molecular formula C26H25BrN4O2S and a molecular weight of 537.48 g/mol. Its IUPAC name is 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide
PubChem CID3494602
Molecular FormulaC26H25BrN4O2S
Molecular Weight537.48 g/mol
Exact Mass536.09
IUPAC Name4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide
SMILESCN(C)c1ccc(C=NNC(=O)c2ccc(C3SCC(=O)N3Cc3ccccc3)cc2)cc1Br
InChIInChI=1S/C26H25BrN4O2S/c1-30(2)23-13-8-19(14-22(23)27)15-28-29-25(33)20-9-11-21(12-10-20)26-31(24(32)17-34-26)16-18-6-4-3-5-7-18/h3-15,26H,16-17H2,1-2H3,(H,29,33)
InChIKeyHLXUZKRIFBTHTN-UHFFFAOYSA-N
XLogP5.05
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.48
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide?
The IUPAC name of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide (CID 3494602) is 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide is CN(C)c1ccc(C=NNC(=O)c2ccc(C3SCC(=O)N3Cc3ccccc3)cc2)cc1Br.
What is the InChIKey of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide?
The InChIKey is HLXUZKRIFBTHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O2S/c1-30(2)23-13-8-19(14-22(23)27)15-28-29-25(33)20-9-11-21(12-10-20)26-31(24(32)17-34-26)16-18-6-4-3-5-7-18/h3-15,26H,16-17H2,1-2H3,(H,29,33).
What are the key properties of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide?
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide has a molecular weight of 537.48 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 3494602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).