5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H17N3O4S — CID 54052043

IUPAC5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCn1c(CCOc2ccc(C=C3SC(=O)NC3=O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H17N3O4S/c1-24-18(22-16-5-3-2-4-15(16)20(24)26)10-11-28-14-8-6-13(7-9-14)12-17-19(25)23-21(27)29-17/h2-9,12H,10-11H2,1H3,(H,23,25,27)
InChIKeyLTOLWKLXKJDOLG-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.88
Rot. Bonds5

About 5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 54052043) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID54052043
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCn1c(CCOc2ccc(C=C3SC(=O)NC3=O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H17N3O4S/c1-24-18(22-16-5-3-2-4-15(16)20(24)26)10-11-28-14-8-6-13(7-9-14)12-17-19(25)23-21(27)29-17/h2-9,12H,10-11H2,1H3,(H,23,25,27)
InChIKeyLTOLWKLXKJDOLG-UHFFFAOYSA-N
XLogP2.88
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 54052043) is 5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cn1c(CCOc2ccc(C=C3SC(=O)NC3=O)cc2)nc2ccccc2c1=O.
What is the InChIKey of 5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LTOLWKLXKJDOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-24-18(22-16-5-3-2-4-15(16)20(24)26)10-11-28-14-8-6-13(7-9-14)12-17-19(25)23-21(27)29-17/h2-9,12H,10-11H2,1H3,(H,23,25,27).
What are the key properties of 5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 407.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 54052043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).