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

C23H18N2O4S2 — CID 57124173

IUPAC4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(Cc3cccs3)=C2Cc2ccc3nsnc3c2)cc1
InChIInChI=1S/C23H18N2O4S2/c1-28-16-7-5-15(6-8-16)23(27)19(11-14-4-9-20-21(12-14)25-31-24-20)18(22(26)29-23)13-17-3-2-10-30-17/h2-10,12,27H,11,13H2,1H3
InChIKeyVMQIMXQLYUCPEX-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.25
Rot. Bonds6

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

4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one (PubChem CID 57124173) has the molecular formula C23H18N2O4S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one.

Molecular Properties

Compound Name4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one
PubChem CID57124173
Molecular FormulaC23H18N2O4S2
Molecular Weight450.54 g/mol
Exact Mass450.07
IUPAC Name4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(Cc3cccs3)=C2Cc2ccc3nsnc3c2)cc1
InChIInChI=1S/C23H18N2O4S2/c1-28-16-7-5-15(6-8-16)23(27)19(11-14-4-9-20-21(12-14)25-31-24-20)18(22(26)29-23)13-17-3-2-10-30-17/h2-10,12,27H,11,13H2,1H3
InChIKeyVMQIMXQLYUCPEX-UHFFFAOYSA-N
XLogP4.25
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one?
The IUPAC name of 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one (CID 57124173) is 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one.
What is the SMILES notation for 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one?
The canonical SMILES for 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one is COc1ccc(C2(O)OC(=O)C(Cc3cccs3)=C2Cc2ccc3nsnc3c2)cc1.
What is the InChIKey of 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one?
The InChIKey is VMQIMXQLYUCPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S2/c1-28-16-7-5-15(6-8-16)23(27)19(11-14-4-9-20-21(12-14)25-31-24-20)18(22(26)29-23)13-17-3-2-10-30-17/h2-10,12,27H,11,13H2,1H3.
What are the key properties of 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one?
4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one has a molecular weight of 450.54 g/mol, XLogP of 4.25, 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-hydroxy-5-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one is sourced from PubChem (CID 57124173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).