5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-4-sulfanylidene-1,3-thiazolidin-2-one

C24H15BrN2OS2 — CID 85089760

IUPAC5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C1SC(=Cc2c3ccccc3nc3ccccc23)C(=S)N1Cc1ccc(Br)cc1
InChIInChI=1S/C24H15BrN2OS2/c25-16-11-9-15(10-12-16)14-27-23(29)22(30-24(27)28)13-19-17-5-1-3-7-20(17)26-21-8-4-2-6-18(19)21/h1-13H,14H2
InChIKeyPMFHNKAMRKBPHB-UHFFFAOYSA-N
MW491.44 g/mol
LogP7.19
Rot. Bonds3

About 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-4-sulfanylidene-1,3-thiazolidin-2-one

5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 85089760) has the molecular formula C24H15BrN2OS2 and a molecular weight of 491.44 g/mol. Its IUPAC name is 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-4-sulfanylidene-1,3-thiazolidin-2-one
PubChem CID85089760
Molecular FormulaC24H15BrN2OS2
Molecular Weight491.44 g/mol
Exact Mass489.98
IUPAC Name5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C1SC(=Cc2c3ccccc3nc3ccccc23)C(=S)N1Cc1ccc(Br)cc1
InChIInChI=1S/C24H15BrN2OS2/c25-16-11-9-15(10-12-16)14-27-23(29)22(30-24(27)28)13-19-17-5-1-3-7-20(17)26-21-8-4-2-6-18(19)21/h1-13H,14H2
InChIKeyPMFHNKAMRKBPHB-UHFFFAOYSA-N
XLogP7.19
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.44
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-(acridin-9-ylmethylidene)-3-[(4-chlorophenyl)methyl]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 74079365
(5Z)-5-(acridin-9-ylmethylidene)-3-[(3-chlorophenyl)methyl]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 23651673
(5Z)-5-(acridin-9-ylmethylidene)-3-benzyl-1,3-thiazolidine-2,4-dione
CID 87709377
5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 74079361
5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2901200
(4E)-4-(acridin-9-ylmethylidene)-1-benzyl-5-sulfanylideneimidazolidin-2-one
CID 11741409
(5Z)-5-(acridin-9-ylmethylidene)-1-benzyl-4-sulfanylideneimidazolidin-2-one
CID 23651803
(5E)-3-benzyl-5-[(5-phenylfuran-2-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 6196458
3-[(4-bromophenyl)methyl]-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1228990
(5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126110996
(5E)-5-(acridin-9-ylmethylidene)-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 10006174
(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 11591091

Frequently Asked Questions

What is the IUPAC name of 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-4-sulfanylidene-1,3-thiazolidin-2-one?
The IUPAC name of 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 85089760) is 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-4-sulfanylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-4-sulfanylidene-1,3-thiazolidin-2-one?
The canonical SMILES for 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-4-sulfanylidene-1,3-thiazolidin-2-one is O=C1SC(=Cc2c3ccccc3nc3ccccc23)C(=S)N1Cc1ccc(Br)cc1.
What is the InChIKey of 5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-4-sulfanylidene-1,3-thiazolidin-2-one?
The InChIKey is PMFHNKAMRKBPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrN2OS2/c25-16-11-9-15(10-12-16)14-27-23(29)22(30-24(27)28)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]-4-sulfanylidene-1,3-thiazolidin-2-one?
5-(acridin-9-ylmethylidene)-3-[(4-bromophenyl)methyl]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 491.44 g/mol, XLogP of 7.19, 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]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 85089760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).