3-(2,1,3-benzothiadiazol-5-yl)-4-[(4-hexoxy-3,5-dimethoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

C32H34N2O7S — CID 10153196

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-4-[(4-hexoxy-3,5-dimethoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCCCCCCOc1c(OC)cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(OC)cc2)cc1OC
InChIInChI=1S/C32H34N2O7S/c1-5-6-7-8-15-40-30-27(38-3)17-20(18-28(30)39-4)16-24-29(21-9-14-25-26(19-21)34-42-33-25)31(35)41-32(24,36)22-10-12-23(37-2)13-11-22/h9-14,17-19,36H,5-8,15-16H2,1-4H3
InChIKeyJHXFGLSDXQPDDG-UHFFFAOYSA-N
MW590.70 g/mol
LogP6.07
Rot. Bonds13

About 3-(2,1,3-benzothiadiazol-5-yl)-4-[(4-hexoxy-3,5-dimethoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

3-(2,1,3-benzothiadiazol-5-yl)-4-[(4-hexoxy-3,5-dimethoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 10153196) has the molecular formula C32H34N2O7S and a molecular weight of 590.70 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-4-[(4-hexoxy-3,5-dimethoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-4-[(4-hexoxy-3,5-dimethoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
PubChem CID10153196
Molecular FormulaC32H34N2O7S
Molecular Weight590.70 g/mol
Exact Mass590.21
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-4-[(4-hexoxy-3,5-dimethoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCCCCCCOc1c(OC)cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(OC)cc2)cc1OC
InChIInChI=1S/C32H34N2O7S/c1-5-6-7-8-15-40-30-27(38-3)17-20(18-28(30)39-4)16-24-29(21-9-14-25-26(19-21)34-42-33-25)31(35)41-32(24,36)22-10-12-23(37-2)13-11-22/h9-14,17-19,36H,5-8,15-16H2,1-4H3
InChIKeyJHXFGLSDXQPDDG-UHFFFAOYSA-N
XLogP6.07
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(4-hexoxy-3,5-dimethoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(4-hexoxy-3,5-dimethoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (CID 10153196) is 3-(2,1,3-benzothiadiazol-5-yl)-4-[(4-hexoxy-3,5-dimethoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-4-[(4-hexoxy-3,5-dimethoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-4-[(4-hexoxy-3,5-dimethoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is CCCCCCOc1c(OC)cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(OC)cc2)cc1OC.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(4-hexoxy-3,5-dimethoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The InChIKey is JHXFGLSDXQPDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O7S/c1-5-6-7-8-15-40-30-27(38-3)17-20(18-28(30)39-4)16-24-29(21-9-14-25-26(19-21)34-42-33-25)31(35)41-32(24,36)22-10-12-23(37-2)13-11-22/h9-14,17-19,36H,5-8,15-16H2,1-4H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(4-hexoxy-3,5-dimethoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-4-[(4-hexoxy-3,5-dimethoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 590.70 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-4-[(4-hexoxy-3,5-dimethoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 10153196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).