5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one

C20H13ClFN3O2S — CID 16906320

IUPAC5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCc1nc2c(=O)n(CC(=O)c3ccc(Cl)cc3)nc(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C20H13ClFN3O2S/c1-11-23-18-19(28-11)17(13-4-8-15(22)9-5-13)24-25(20(18)27)10-16(26)12-2-6-14(21)7-3-12/h2-9H,10H2,1H3
InChIKeyZEMASVCJCVDVNU-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.50
Rot. Bonds4

About 5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one

5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 16906320) has the molecular formula C20H13ClFN3O2S and a molecular weight of 413.86 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID16906320
Molecular FormulaC20H13ClFN3O2S
Molecular Weight413.86 g/mol
Exact Mass413.04
IUPAC Name5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCc1nc2c(=O)n(CC(=O)c3ccc(Cl)cc3)nc(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C20H13ClFN3O2S/c1-11-23-18-19(28-11)17(13-4-8-15(22)9-5-13)24-25(20(18)27)10-16(26)12-2-6-14(21)7-3-12/h2-9H,10H2,1H3
InChIKeyZEMASVCJCVDVNU-UHFFFAOYSA-N
XLogP4.50
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one with MolForge

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Related Compounds

2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16802305
5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906612
5-benzyl-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906273
N-(3,5-dimethylphenyl)-2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906239
ethyl 4-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
CID 16906061
ethyl 4-[[2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
CID 16906256
7-(3-methoxyphenyl)-2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906613
N-benzyl-2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906069
5-[(4-bromophenyl)methyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906313
7-(4-chlorophenyl)-5-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 168887167
2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-ethylphenyl)acetamide
CID 16906046
N-(3-chloro-4-methylphenyl)-2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906115

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 16906320) is 5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is Cc1nc2c(=O)n(CC(=O)c3ccc(Cl)cc3)nc(-c3ccc(F)cc3)c2s1.
What is the InChIKey of 5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is ZEMASVCJCVDVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O2S/c1-11-23-18-19(28-11)17(13-4-8-15(22)9-5-13)24-25(20(18)27)10-16(26)12-2-6-14(21)7-3-12/h2-9H,10H2,1H3.
What are the key properties of 5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 413.86 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 16906320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).