5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione

C20H14N2O4S2 — CID 139728312

IUPAC5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2cc3ccc(OCc4nc5ccccc5o4)cc3s2)S1
InChIInChI=1S/C20H14N2O4S2/c23-19-17(28-20(24)22-19)9-13-7-11-5-6-12(8-16(11)27-13)25-10-18-21-14-3-1-2-4-15(14)26-18/h1-8,17H,9-10H2,(H,22,23,24)
InChIKeyROVMRXCRBYFRQS-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.52
Rot. Bonds5

About 5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 139728312) has the molecular formula C20H14N2O4S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID139728312
Molecular FormulaC20H14N2O4S2
Molecular Weight410.48 g/mol
Exact Mass410.04
IUPAC Name5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2cc3ccc(OCc4nc5ccccc5o4)cc3s2)S1
InChIInChI=1S/C20H14N2O4S2/c23-19-17(28-20(24)22-19)9-13-7-11-5-6-12(8-16(11)27-13)25-10-18-21-14-3-1-2-4-15(14)26-18/h1-8,17H,9-10H2,(H,22,23,24)
InChIKeyROVMRXCRBYFRQS-UHFFFAOYSA-N
XLogP4.52
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-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-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 139728312) is 5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2cc3ccc(OCc4nc5ccccc5o4)cc3s2)S1.
What is the InChIKey of 5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ROVMRXCRBYFRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4S2/c23-19-17(28-20(24)22-19)9-13-7-11-5-6-12(8-16(11)27-13)25-10-18-21-14-3-1-2-4-15(14)26-18/h1-8,17H,9-10H2,(H,22,23,24).
What are the key properties of 5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 410.48 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139728312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).