(4E)-4-(acridin-9-ylmethylidene)-1-benzyl-5-sulfanylideneimidazolidin-2-one

C24H17N3OS — CID 11741409

IUPAC(4E)-4-(acridin-9-ylmethylidene)-1-benzyl-5-sulfanylideneimidazolidin-2-one
SMILESO=C1N/C(=C/c2c3ccccc3nc3ccccc23)C(=S)N1Cc1ccccc1
InChIInChI=1S/C24H17N3OS/c28-24-26-22(23(29)27(24)15-16-8-2-1-3-9-16)14-19-17-10-4-6-12-20(17)25-21-13-7-5-11-18(19)21/h1-14H,15H2,(H,26,28)/b22-14+
InChIKeyHSHXUYLCRKNVJG-HYARGMPZSA-N
MW395.49 g/mol
LogP5.28
Rot. Bonds3

About (4E)-4-(acridin-9-ylmethylidene)-1-benzyl-5-sulfanylideneimidazolidin-2-one

(4E)-4-(acridin-9-ylmethylidene)-1-benzyl-5-sulfanylideneimidazolidin-2-one (PubChem CID 11741409) has the molecular formula C24H17N3OS and a molecular weight of 395.49 g/mol. Its IUPAC name is (4E)-4-(acridin-9-ylmethylidene)-1-benzyl-5-sulfanylideneimidazolidin-2-one.

Molecular Properties

Compound Name(4E)-4-(acridin-9-ylmethylidene)-1-benzyl-5-sulfanylideneimidazolidin-2-one
PubChem CID11741409
Molecular FormulaC24H17N3OS
Molecular Weight395.49 g/mol
Exact Mass395.11
IUPAC Name(4E)-4-(acridin-9-ylmethylidene)-1-benzyl-5-sulfanylideneimidazolidin-2-one
SMILESO=C1N/C(=C/c2c3ccccc3nc3ccccc23)C(=S)N1Cc1ccccc1
InChIInChI=1S/C24H17N3OS/c28-24-26-22(23(29)27(24)15-16-8-2-1-3-9-16)14-19-17-10-4-6-12-20(17)25-21-13-7-5-11-18(19)21/h1-14H,15H2,(H,26,28)/b22-14+
InChIKeyHSHXUYLCRKNVJG-HYARGMPZSA-N
XLogP5.28
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(acridin-9-ylmethylidene)-1-benzyl-5-sulfanylideneimidazolidin-2-one?
The IUPAC name of (4E)-4-(acridin-9-ylmethylidene)-1-benzyl-5-sulfanylideneimidazolidin-2-one (CID 11741409) is (4E)-4-(acridin-9-ylmethylidene)-1-benzyl-5-sulfanylideneimidazolidin-2-one.
What is the SMILES notation for (4E)-4-(acridin-9-ylmethylidene)-1-benzyl-5-sulfanylideneimidazolidin-2-one?
The canonical SMILES for (4E)-4-(acridin-9-ylmethylidene)-1-benzyl-5-sulfanylideneimidazolidin-2-one is O=C1N/C(=C/c2c3ccccc3nc3ccccc23)C(=S)N1Cc1ccccc1.
What is the InChIKey of (4E)-4-(acridin-9-ylmethylidene)-1-benzyl-5-sulfanylideneimidazolidin-2-one?
The InChIKey is HSHXUYLCRKNVJG-HYARGMPZSA-N. The full InChI is InChI=1S/C24H17N3OS/c28-24-26-22(23(29)27(24)15-16-8-2-1-3-9-16)14-19-17-10-4-6-12-20(17)25-21-13-7-5-11-18(19)21/h1-14H,15H2,(H,26,28)/b22-14+.
What are the key properties of (4E)-4-(acridin-9-ylmethylidene)-1-benzyl-5-sulfanylideneimidazolidin-2-one?
(4E)-4-(acridin-9-ylmethylidene)-1-benzyl-5-sulfanylideneimidazolidin-2-one has a molecular weight of 395.49 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(acridin-9-ylmethylidene)-1-benzyl-5-sulfanylideneimidazolidin-2-one is sourced from PubChem (CID 11741409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).