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

C23H17FN2O4S2 — CID 57222292

IUPAC4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-3-(thiophen-2-ylmethyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(Cc3cccs3)=C2Cc2ccc3nsnc3c2)cc1F
InChIInChI=1S/C23H17FN2O4S2/c1-29-21-7-5-14(11-18(21)24)23(28)17(9-13-4-6-19-20(10-13)26-32-25-19)16(22(27)30-23)12-15-3-2-8-31-15/h2-8,10-11,28H,9,12H2,1H3
InChIKeyOIJWSCKHWRQQST-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.38
Rot. Bonds6

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

4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-3-(thiophen-2-ylmethyl)furan-2-one (PubChem CID 57222292) has the molecular formula C23H17FN2O4S2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-3-(thiophen-2-ylmethyl)furan-2-one.

Molecular Properties

Compound Name4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-3-(thiophen-2-ylmethyl)furan-2-one
PubChem CID57222292
Molecular FormulaC23H17FN2O4S2
Molecular Weight468.53 g/mol
Exact Mass468.06
IUPAC Name4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-3-(thiophen-2-ylmethyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(Cc3cccs3)=C2Cc2ccc3nsnc3c2)cc1F
InChIInChI=1S/C23H17FN2O4S2/c1-29-21-7-5-14(11-18(21)24)23(28)17(9-13-4-6-19-20(10-13)26-32-25-19)16(22(27)30-23)12-15-3-2-8-31-15/h2-8,10-11,28H,9,12H2,1H3
InChIKeyOIJWSCKHWRQQST-UHFFFAOYSA-N
XLogP4.38
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-3-(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 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-3-(thiophen-2-ylmethyl)furan-2-one?
The IUPAC name of 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-3-(thiophen-2-ylmethyl)furan-2-one (CID 57222292) is 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-3-(thiophen-2-ylmethyl)furan-2-one.
What is the SMILES notation for 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-3-(thiophen-2-ylmethyl)furan-2-one?
The canonical SMILES for 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-3-(thiophen-2-ylmethyl)furan-2-one is COc1ccc(C2(O)OC(=O)C(Cc3cccs3)=C2Cc2ccc3nsnc3c2)cc1F.
What is the InChIKey of 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-3-(thiophen-2-ylmethyl)furan-2-one?
The InChIKey is OIJWSCKHWRQQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4S2/c1-29-21-7-5-14(11-18(21)24)23(28)17(9-13-4-6-19-20(10-13)26-32-25-19)16(22(27)30-23)12-15-3-2-8-31-15/h2-8,10-11,28H,9,12H2,1H3.
What are the key properties of 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-3-(thiophen-2-ylmethyl)furan-2-one?
4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-3-(thiophen-2-ylmethyl)furan-2-one has a molecular weight of 468.53 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-3-(thiophen-2-ylmethyl)furan-2-one is sourced from PubChem (CID 57222292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).