ethyl 4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methylthiophen-2-yl)-5-oxofuran-3-yl]methyl]benzoate

C25H20N2O5S2 — CID 70204357

IUPACethyl 4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methylthiophen-2-yl)-5-oxofuran-3-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2cc(C)cs2)cc1
InChIInChI=1S/C25H20N2O5S2/c1-3-31-23(28)16-6-4-15(5-7-16)11-18-22(17-8-9-19-20(12-17)27-34-26-19)24(29)32-25(18,30)21-10-14(2)13-33-21/h4-10,12-13,30H,3,11H2,1-2H3
InChIKeyJNSJZAQTBSLZQB-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.64
Rot. Bonds6

About ethyl 4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methylthiophen-2-yl)-5-oxofuran-3-yl]methyl]benzoate

ethyl 4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methylthiophen-2-yl)-5-oxofuran-3-yl]methyl]benzoate (PubChem CID 70204357) has the molecular formula C25H20N2O5S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl 4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methylthiophen-2-yl)-5-oxofuran-3-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methylthiophen-2-yl)-5-oxofuran-3-yl]methyl]benzoate
PubChem CID70204357
Molecular FormulaC25H20N2O5S2
Molecular Weight492.58 g/mol
Exact Mass492.08
IUPAC Nameethyl 4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methylthiophen-2-yl)-5-oxofuran-3-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2cc(C)cs2)cc1
InChIInChI=1S/C25H20N2O5S2/c1-3-31-23(28)16-6-4-15(5-7-16)11-18-22(17-8-9-19-20(12-17)27-34-26-19)24(29)32-25(18,30)21-10-14(2)13-33-21/h4-10,12-13,30H,3,11H2,1-2H3
InChIKeyJNSJZAQTBSLZQB-UHFFFAOYSA-N
XLogP4.64
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methylthiophen-2-yl)-5-oxofuran-3-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methylthiophen-2-yl)-5-oxofuran-3-yl]methyl]benzoate (CID 70204357) is ethyl 4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methylthiophen-2-yl)-5-oxofuran-3-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methylthiophen-2-yl)-5-oxofuran-3-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methylthiophen-2-yl)-5-oxofuran-3-yl]methyl]benzoate is CCOC(=O)c1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2cc(C)cs2)cc1.
What is the InChIKey of ethyl 4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methylthiophen-2-yl)-5-oxofuran-3-yl]methyl]benzoate?
The InChIKey is JNSJZAQTBSLZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S2/c1-3-31-23(28)16-6-4-15(5-7-16)11-18-22(17-8-9-19-20(12-17)27-34-26-19)24(29)32-25(18,30)21-10-14(2)13-33-21/h4-10,12-13,30H,3,11H2,1-2H3.
What are the key properties of ethyl 4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methylthiophen-2-yl)-5-oxofuran-3-yl]methyl]benzoate?
ethyl 4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methylthiophen-2-yl)-5-oxofuran-3-yl]methyl]benzoate has a molecular weight of 492.58 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methylthiophen-2-yl)-5-oxofuran-3-yl]methyl]benzoate is sourced from PubChem (CID 70204357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).