5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one

C30H35N3O5S — CID 71692732

IUPAC5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(-c2nn(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)c3nc(C)sc23)cc1OC
InChIInChI=1S/C30H35N3O5S/c1-16-31-25-27(39-16)24(17-10-11-22(37-8)23(14-17)38-9)32-33(28(25)36)15-21(34)18-12-19(29(2,3)4)26(35)20(13-18)30(5,6)7/h10-14,35H,15H2,1-9H3
InChIKeyGADCOZOHYRBYJC-UHFFFAOYSA-N
MW549.69 g/mol
LogP6.03
Rot. Bonds6

About 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one

5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 71692732) has the molecular formula C30H35N3O5S and a molecular weight of 549.69 g/mol. Its IUPAC name is 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID71692732
Molecular FormulaC30H35N3O5S
Molecular Weight549.69 g/mol
Exact Mass549.23
IUPAC Name5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(-c2nn(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)c3nc(C)sc23)cc1OC
InChIInChI=1S/C30H35N3O5S/c1-16-31-25-27(39-16)24(17-10-11-22(37-8)23(14-17)38-9)32-33(28(25)36)15-21(34)18-12-19(29(2,3)4)26(35)20(13-18)30(5,6)7/h10-14,35H,15H2,1-9H3
InChIKeyGADCOZOHYRBYJC-UHFFFAOYSA-N
XLogP6.03
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 71692732) is 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is COc1ccc(-c2nn(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)c3nc(C)sc23)cc1OC.
What is the InChIKey of 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is GADCOZOHYRBYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5S/c1-16-31-25-27(39-16)24(17-10-11-22(37-8)23(14-17)38-9)32-33(28(25)36)15-21(34)18-12-19(29(2,3)4)26(35)20(13-18)30(5,6)7/h10-14,35H,15H2,1-9H3.
What are the key properties of 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 549.69 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 71692732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).