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

C29H22N2O5S2 — CID 57324009

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-phenylmethoxyphenyl)furan-2-one
SMILESCOc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(OCc3ccccc3)cc2)s1
InChIInChI=1S/C29H22N2O5S2/c1-34-26-14-12-22(37-26)16-23-27(19-7-13-24-25(15-19)31-38-30-24)28(32)36-29(23,33)20-8-10-21(11-9-20)35-17-18-5-3-2-4-6-18/h2-15,33H,16-17H2,1H3
InChIKeyJWYZZAHGXSPIDS-UHFFFAOYSA-N
MW542.64 g/mol
LogP5.74
Rot. Bonds8

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

3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-phenylmethoxyphenyl)furan-2-one (PubChem CID 57324009) has the molecular formula C29H22N2O5S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-phenylmethoxyphenyl)furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-phenylmethoxyphenyl)furan-2-one
PubChem CID57324009
Molecular FormulaC29H22N2O5S2
Molecular Weight542.64 g/mol
Exact Mass542.10
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-phenylmethoxyphenyl)furan-2-one
SMILESCOc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(OCc3ccccc3)cc2)s1
InChIInChI=1S/C29H22N2O5S2/c1-34-26-14-12-22(37-26)16-23-27(19-7-13-24-25(15-19)31-38-30-24)28(32)36-29(23,33)20-8-10-21(11-9-20)35-17-18-5-3-2-4-6-18/h2-15,33H,16-17H2,1H3
InChIKeyJWYZZAHGXSPIDS-UHFFFAOYSA-N
XLogP5.74
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-phenylmethoxyphenyl)furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-phenylmethoxyphenyl)furan-2-one (CID 57324009) is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-phenylmethoxyphenyl)furan-2-one is COc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(OCc3ccccc3)cc2)s1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-phenylmethoxyphenyl)furan-2-one?
The InChIKey is JWYZZAHGXSPIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O5S2/c1-34-26-14-12-22(37-26)16-23-27(19-7-13-24-25(15-19)31-38-30-24)28(32)36-29(23,33)20-8-10-21(11-9-20)35-17-18-5-3-2-4-6-18/h2-15,33H,16-17H2,1H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-phenylmethoxyphenyl)furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-phenylmethoxyphenyl)furan-2-one has a molecular weight of 542.64 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-phenylmethoxyphenyl)furan-2-one is sourced from PubChem (CID 57324009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).