5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one

C23H20N4O3S — CID 16812691

IUPAC5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1cccc(-c2nn(CC(=O)N3CCc4ccccc43)c(=O)c3nc(C)sc23)c1
InChIInChI=1S/C23H20N4O3S/c1-14-24-21-22(31-14)20(16-7-5-8-17(12-16)30-2)25-27(23(21)29)13-19(28)26-11-10-15-6-3-4-9-18(15)26/h3-9,12H,10-11,13H2,1-2H3
InChIKeyBTGUAWWIRVTGAY-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.43
Rot. Bonds4

About 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one

5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 16812691) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID16812691
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1cccc(-c2nn(CC(=O)N3CCc4ccccc43)c(=O)c3nc(C)sc23)c1
InChIInChI=1S/C23H20N4O3S/c1-14-24-21-22(31-14)20(16-7-5-8-17(12-16)30-2)25-27(23(21)29)13-19(28)26-11-10-15-6-3-4-9-18(15)26/h3-9,12H,10-11,13H2,1-2H3
InChIKeyBTGUAWWIRVTGAY-UHFFFAOYSA-N
XLogP3.43
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906532
7-(3-methoxyphenyl)-2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906613
2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide
CID 16906534
5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16905920
2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N,N-di(propan-2-yl)acetamide
CID 16906603
5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906612
2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide
CID 16906574
N-(4-fluorophenyl)-2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16802343
N-(1,3-benzodioxol-5-yl)-2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906553
7-(3-methoxyphenyl)-2-methyl-5-(naphthalen-1-ylmethyl)-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906592
N-[(4-fluorophenyl)methyl]-2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906571
5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 45498091

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 16812691) is 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is COc1cccc(-c2nn(CC(=O)N3CCc4ccccc43)c(=O)c3nc(C)sc23)c1.
What is the InChIKey of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is BTGUAWWIRVTGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-14-24-21-22(31-14)20(16-7-5-8-17(12-16)30-2)25-27(23(21)29)13-19(28)26-11-10-15-6-3-4-9-18(15)26/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 432.51 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 16812691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).