5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione

C25H15NO3S — CID 3322634

IUPAC5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2c3ccccc3cc3ccccc23)C(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C25H15NO3S/c27-23(16-8-2-1-3-9-16)26-24(28)22(30-25(26)29)15-21-19-12-6-4-10-17(19)14-18-11-5-7-13-20(18)21/h1-15H
InChIKeyDODCEHCQKASKPK-UHFFFAOYSA-N
MW409.47 g/mol
LogP5.87
Rot. Bonds2

About 5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione

5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione (PubChem CID 3322634) has the molecular formula C25H15NO3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione
PubChem CID3322634
Molecular FormulaC25H15NO3S
Molecular Weight409.47 g/mol
Exact Mass409.08
IUPAC Name5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2c3ccccc3cc3ccccc23)C(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C25H15NO3S/c27-23(16-8-2-1-3-9-16)26-24(28)22(30-25(26)29)15-21-19-12-6-4-10-17(19)14-18-11-5-7-13-20(18)21/h1-15H
InChIKeyDODCEHCQKASKPK-UHFFFAOYSA-N
XLogP5.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 171132370
N-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6162129
2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16632296
2-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2844176
5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
CID 5037575
(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126232799
6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
CID 16632358
5-[(3-hydroxyphenyl)methylidene]-3-(4-methylbenzoyl)-1,3-thiazolidine-2,4-dione
CID 4246526
5-(anthracen-9-ylmethylidene)-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 1278994
2-[(5E)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 126364149
(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(4-methoxybenzoyl)-1,3-thiazolidine-2,4-dione
CID 126843699
3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
CID 16630498

Frequently Asked Questions

What is the IUPAC name of 5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione (CID 3322634) is 5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2c3ccccc3cc3ccccc23)C(=O)N1C(=O)c1ccccc1.
What is the InChIKey of 5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione?
The InChIKey is DODCEHCQKASKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO3S/c27-23(16-8-2-1-3-9-16)26-24(28)22(30-25(26)29)15-21-19-12-6-4-10-17(19)14-18-11-5-7-13-20(18)21/h1-15H.
What are the key properties of 5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione?
5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione has a molecular weight of 409.47 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3322634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).