4-[(5,7-dichloro-1-benzofuran-3-yl)methyl]-3H-1,2,3,5-oxathiadiazole

C10H6Cl2N2O2S — CID 19869669

IUPAC4-[(5,7-dichloro-1-benzofuran-3-yl)methyl]-3H-1,2,3,5-oxathiadiazole
SMILESClc1cc(Cl)c2occ(CC3=NOSN3)c2c1
InChIInChI=1S/C10H6Cl2N2O2S/c11-6-2-7-5(1-9-13-16-17-14-9)4-15-10(7)8(12)3-6/h2-4H,1H2,(H,13,14)
InChIKeyHYJLONNNCYNHJG-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.78
Rot. Bonds2

About 4-[(5,7-dichloro-1-benzofuran-3-yl)methyl]-3H-1,2,3,5-oxathiadiazole

4-[(5,7-dichloro-1-benzofuran-3-yl)methyl]-3H-1,2,3,5-oxathiadiazole (PubChem CID 19869669) has the molecular formula C10H6Cl2N2O2S and a molecular weight of 289.14 g/mol. Its IUPAC name is 4-[(5,7-dichloro-1-benzofuran-3-yl)methyl]-3H-1,2,3,5-oxathiadiazole.

Molecular Properties

Compound Name4-[(5,7-dichloro-1-benzofuran-3-yl)methyl]-3H-1,2,3,5-oxathiadiazole
PubChem CID19869669
Molecular FormulaC10H6Cl2N2O2S
Molecular Weight289.14 g/mol
Exact Mass287.95
IUPAC Name4-[(5,7-dichloro-1-benzofuran-3-yl)methyl]-3H-1,2,3,5-oxathiadiazole
SMILESClc1cc(Cl)c2occ(CC3=NOSN3)c2c1
InChIInChI=1S/C10H6Cl2N2O2S/c11-6-2-7-5(1-9-13-16-17-14-9)4-15-10(7)8(12)3-6/h2-4H,1H2,(H,13,14)
InChIKeyHYJLONNNCYNHJG-UHFFFAOYSA-N
XLogP3.78
TPSA46.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(5,7-dichloro-1-benzofuran-3-yl)methyl]-3H-1,2,3,5-oxathiadiazole 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 4-[(5,7-dichloro-1-benzofuran-3-yl)methyl]-3H-1,2,3,5-oxathiadiazole?
The IUPAC name of 4-[(5,7-dichloro-1-benzofuran-3-yl)methyl]-3H-1,2,3,5-oxathiadiazole (CID 19869669) is 4-[(5,7-dichloro-1-benzofuran-3-yl)methyl]-3H-1,2,3,5-oxathiadiazole.
What is the SMILES notation for 4-[(5,7-dichloro-1-benzofuran-3-yl)methyl]-3H-1,2,3,5-oxathiadiazole?
The canonical SMILES for 4-[(5,7-dichloro-1-benzofuran-3-yl)methyl]-3H-1,2,3,5-oxathiadiazole is Clc1cc(Cl)c2occ(CC3=NOSN3)c2c1.
What is the InChIKey of 4-[(5,7-dichloro-1-benzofuran-3-yl)methyl]-3H-1,2,3,5-oxathiadiazole?
The InChIKey is HYJLONNNCYNHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N2O2S/c11-6-2-7-5(1-9-13-16-17-14-9)4-15-10(7)8(12)3-6/h2-4H,1H2,(H,13,14).
What are the key properties of 4-[(5,7-dichloro-1-benzofuran-3-yl)methyl]-3H-1,2,3,5-oxathiadiazole?
4-[(5,7-dichloro-1-benzofuran-3-yl)methyl]-3H-1,2,3,5-oxathiadiazole has a molecular weight of 289.14 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-dichloro-1-benzofuran-3-yl)methyl]-3H-1,2,3,5-oxathiadiazole is sourced from PubChem (CID 19869669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).