3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one

C22H15FN2O4S2 — CID 70061790

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cccs2)cc1F
InChIInChI=1S/C22H15FN2O4S2/c1-28-19-7-5-13(10-16(19)23)22(27)15(11-14-3-2-8-30-14)20(21(26)29-22)12-4-6-17-18(9-12)25-31-24-17/h2-10,27H,11H2,1H3
InChIKeyABSGXJYMNJEBRH-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.30
Rot. Bonds5

About 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one

3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one (PubChem CID 70061790) has the molecular formula C22H15FN2O4S2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one
PubChem CID70061790
Molecular FormulaC22H15FN2O4S2
Molecular Weight454.50 g/mol
Exact Mass454.05
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cccs2)cc1F
InChIInChI=1S/C22H15FN2O4S2/c1-28-19-7-5-13(10-16(19)23)22(27)15(11-14-3-2-8-30-14)20(21(26)29-22)12-4-6-17-18(9-12)25-31-24-17/h2-10,27H,11H2,1H3
InChIKeyABSGXJYMNJEBRH-UHFFFAOYSA-N
XLogP4.30
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one 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)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one (CID 70061790) is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cccs2)cc1F.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one?
The InChIKey is ABSGXJYMNJEBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O4S2/c1-28-19-7-5-13(10-16(19)23)22(27)15(11-14-3-2-8-30-14)20(21(26)29-22)12-4-6-17-18(9-12)25-31-24-17/h2-10,27H,11H2,1H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one has a molecular weight of 454.50 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one is sourced from PubChem (CID 70061790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).