3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione

C16H7ClN2O3S — CID 56998674

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione
SMILESO=C1OC(=O)C(c2ccc3nsnc3c2)=C1c1ccc(Cl)cc1
InChIInChI=1S/C16H7ClN2O3S/c17-10-4-1-8(2-5-10)13-14(16(21)22-15(13)20)9-3-6-11-12(7-9)19-23-18-11/h1-7H
InChIKeyZTHZDBIDDFEULW-UHFFFAOYSA-N
MW342.76 g/mol
LogP3.34
Rot. Bonds2

About 3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione

3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione (PubChem CID 56998674) has the molecular formula C16H7ClN2O3S and a molecular weight of 342.76 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione
PubChem CID56998674
Molecular FormulaC16H7ClN2O3S
Molecular Weight342.76 g/mol
Exact Mass341.99
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione
SMILESO=C1OC(=O)C(c2ccc3nsnc3c2)=C1c1ccc(Cl)cc1
InChIInChI=1S/C16H7ClN2O3S/c17-10-4-1-8(2-5-10)13-14(16(21)22-15(13)20)9-3-6-11-12(7-9)19-23-18-11/h1-7H
InChIKeyZTHZDBIDDFEULW-UHFFFAOYSA-N
XLogP3.34
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-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 3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione (CID 56998674) is 3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione is O=C1OC(=O)C(c2ccc3nsnc3c2)=C1c1ccc(Cl)cc1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione?
The InChIKey is ZTHZDBIDDFEULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClN2O3S/c17-10-4-1-8(2-5-10)13-14(16(21)22-15(13)20)9-3-6-11-12(7-9)19-23-18-11/h1-7H.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione?
3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione has a molecular weight of 342.76 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione is sourced from PubChem (CID 56998674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).