5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione

C24H15BrN2O2S — CID 70690118

IUPAC5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2c3ccccc3nc3ccccc23)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C24H15BrN2O2S/c25-16-11-9-15(10-12-16)14-27-23(28)22(30-24(27)29)13-19-17-5-1-3-7-20(17)26-21-8-4-2-6-18(19)21/h1-13H,14H2
InChIKeyCLVMUFNPZQJGKR-UHFFFAOYSA-N
MW475.37 g/mol
LogP6.39
Rot. Bonds3

About 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 70690118) has the molecular formula C24H15BrN2O2S and a molecular weight of 475.37 g/mol. Its IUPAC name is 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID70690118
Molecular FormulaC24H15BrN2O2S
Molecular Weight475.37 g/mol
Exact Mass474.00
IUPAC Name5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2c3ccccc3nc3ccccc23)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C24H15BrN2O2S/c25-16-11-9-15(10-12-16)14-27-23(28)22(30-24(27)29)13-19-17-5-1-3-7-20(17)26-21-8-4-2-6-18(19)21/h1-13H,14H2
InChIKeyCLVMUFNPZQJGKR-UHFFFAOYSA-N
XLogP6.39
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.37
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 70690118) is 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2c3ccccc3nc3ccccc23)C(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is CLVMUFNPZQJGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrN2O2S/c25-16-11-9-15(10-12-16)14-27-23(28)22(30-24(27)29)13-19-17-5-1-3-7-20(17)26-21-8-4-2-6-18(19)21/h1-13H,14H2.
What are the key properties of 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 475.37 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 70690118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).