3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde

C45H52N2O10S — CID 160927196

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde
SMILESCOc1cc(C=O)cc(OC(C)C)c1OC(C)C.COc1cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(C)cc2)cc(OC(C)C)c1OC(C)C
InChIInChI=1S/C31H32N2O6S.C14H20O4/c1-17(2)37-27-15-20(14-26(36-6)29(27)38-18(3)4)13-23-28(21-9-12-24-25(16-21)33-40-32-24)30(34)39-31(23,35)22-10-7-19(5)8-11-22;1-9(2)17-13-7-11(8-15)6-12(16-5)14(13)18-10(3)4/h7-12,14-18,35H,13H2,1-6H3;6-10H,1-5H3
InChIKeySSUIDZMCKYKTEG-UHFFFAOYSA-N
MW812.98 g/mol
LogP9.06
Rot. Bonds15

About 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde

3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde (PubChem CID 160927196) has the molecular formula C45H52N2O10S and a molecular weight of 812.98 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde
PubChem CID160927196
Molecular FormulaC45H52N2O10S
Molecular Weight812.98 g/mol
Exact Mass812.33
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde
SMILESCOc1cc(C=O)cc(OC(C)C)c1OC(C)C.COc1cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(C)cc2)cc(OC(C)C)c1OC(C)C
InChIInChI=1S/C31H32N2O6S.C14H20O4/c1-17(2)37-27-15-20(14-26(36-6)29(27)38-18(3)4)13-23-28(21-9-12-24-25(16-21)33-40-32-24)30(34)39-31(23,35)22-10-7-19(5)8-11-22;1-9(2)17-13-7-11(8-15)6-12(16-5)14(13)18-10(3)4/h7-12,14-18,35H,13H2,1-6H3;6-10H,1-5H3
InChIKeySSUIDZMCKYKTEG-UHFFFAOYSA-N
XLogP9.06
TPSA144.76 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.98
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde (CID 160927196) is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde is COc1cc(C=O)cc(OC(C)C)c1OC(C)C.COc1cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(C)cc2)cc(OC(C)C)c1OC(C)C.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde?
The InChIKey is SSUIDZMCKYKTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6S.C14H20O4/c1-17(2)37-27-15-20(14-26(36-6)29(27)38-18(3)4)13-23-28(21-9-12-24-25(16-21)33-40-32-24)30(34)39-31(23,35)22-10-7-19(5)8-11-22;1-9(2)17-13-7-11(8-15)6-12(16-5)14(13)18-10(3)4/h7-12,14-18,35H,13H2,1-6H3;6-10H,1-5H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde?
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde has a molecular weight of 812.98 g/mol, XLogP of 9.06, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde is sourced from PubChem (CID 160927196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).