3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-methylphenyl)furan-2-one

C23H18N2O4S2 — CID 57238302

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-methylphenyl)furan-2-one
SMILESCOc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(C)cc2)s1
InChIInChI=1S/C23H18N2O4S2/c1-13-3-6-15(7-4-13)23(27)17(12-16-8-10-20(28-2)30-16)21(22(26)29-23)14-5-9-18-19(11-14)25-31-24-18/h3-11,27H,12H2,1-2H3
InChIKeyWWRJRKJZEHLWAZ-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.47
Rot. Bonds5

About 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-methylphenyl)furan-2-one

3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-methylphenyl)furan-2-one (PubChem CID 57238302) has the molecular formula C23H18N2O4S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-methylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-methylphenyl)furan-2-one
PubChem CID57238302
Molecular FormulaC23H18N2O4S2
Molecular Weight450.54 g/mol
Exact Mass450.07
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-methylphenyl)furan-2-one
SMILESCOc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(C)cc2)s1
InChIInChI=1S/C23H18N2O4S2/c1-13-3-6-15(7-4-13)23(27)17(12-16-8-10-20(28-2)30-16)21(22(26)29-23)14-5-9-18-19(11-14)25-31-24-18/h3-11,27H,12H2,1-2H3
InChIKeyWWRJRKJZEHLWAZ-UHFFFAOYSA-N
XLogP4.47
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-methylphenyl)furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-methylphenyl)furan-2-one (CID 57238302) is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-methylphenyl)furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-methylphenyl)furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-methylphenyl)furan-2-one is COc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(C)cc2)s1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-methylphenyl)furan-2-one?
The InChIKey is WWRJRKJZEHLWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S2/c1-13-3-6-15(7-4-13)23(27)17(12-16-8-10-20(28-2)30-16)21(22(26)29-23)14-5-9-18-19(11-14)25-31-24-18/h3-11,27H,12H2,1-2H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-methylphenyl)furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-methylphenyl)furan-2-one has a molecular weight of 450.54 g/mol, XLogP of 4.47, 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-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-methylphenyl)furan-2-one is sourced from PubChem (CID 57238302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).