7-(3-methoxyphenyl)-2-methyl-5-[(1S)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one

C21H19N3O2S — CID 40884972

IUPAC7-(3-methoxyphenyl)-2-methyl-5-[(1S)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1cccc(-c2nn([C@@H](C)c3ccccc3)c(=O)c3nc(C)sc23)c1
InChIInChI=1S/C21H19N3O2S/c1-13(15-8-5-4-6-9-15)24-21(25)19-20(27-14(2)22-19)18(23-24)16-10-7-11-17(12-16)26-3/h4-13H,1-3H3/t13-/m0/s1
InChIKeyIKNAXTDMBWVKEX-ZDUSSCGKSA-N
MW377.47 g/mol
LogP4.45
Rot. Bonds4

About 7-(3-methoxyphenyl)-2-methyl-5-[(1S)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one

7-(3-methoxyphenyl)-2-methyl-5-[(1S)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 40884972) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)-2-methyl-5-[(1S)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-(3-methoxyphenyl)-2-methyl-5-[(1S)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID40884972
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name7-(3-methoxyphenyl)-2-methyl-5-[(1S)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1cccc(-c2nn([C@@H](C)c3ccccc3)c(=O)c3nc(C)sc23)c1
InChIInChI=1S/C21H19N3O2S/c1-13(15-8-5-4-6-9-15)24-21(25)19-20(27-14(2)22-19)18(23-24)16-10-7-11-17(12-16)26-3/h4-13H,1-3H3/t13-/m0/s1
InChIKeyIKNAXTDMBWVKEX-ZDUSSCGKSA-N
XLogP4.45
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3,4-dimethoxyphenyl)-2-methyl-5-[(1R)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 40884943
2-methyl-5-[(1R)-1-phenylethyl]-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 40884977
7-(3-methoxyphenyl)-2-methyl-5-(naphthalen-1-ylmethyl)-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906592
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
2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide
CID 16906534
7-(3-methoxyphenyl)-2-methyl-5-[(3-methylphenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906585
5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16905920
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-(2-phenylethyl)acetamide
CID 16906574
5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906612
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
N-(4-fluorophenyl)-2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16802343

Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxyphenyl)-2-methyl-5-[(1S)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-(3-methoxyphenyl)-2-methyl-5-[(1S)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 40884972) is 7-(3-methoxyphenyl)-2-methyl-5-[(1S)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-(3-methoxyphenyl)-2-methyl-5-[(1S)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-(3-methoxyphenyl)-2-methyl-5-[(1S)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one is COc1cccc(-c2nn([C@@H](C)c3ccccc3)c(=O)c3nc(C)sc23)c1.
What is the InChIKey of 7-(3-methoxyphenyl)-2-methyl-5-[(1S)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is IKNAXTDMBWVKEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-13(15-8-5-4-6-9-15)24-21(25)19-20(27-14(2)22-19)18(23-24)16-10-7-11-17(12-16)26-3/h4-13H,1-3H3/t13-/m0/s1.
What are the key properties of 7-(3-methoxyphenyl)-2-methyl-5-[(1S)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one?
7-(3-methoxyphenyl)-2-methyl-5-[(1S)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 377.47 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)-2-methyl-5-[(1S)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 40884972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).