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

C20H15Cl2N3O2S — CID 168887167

IUPAC7-(4-chlorophenyl)-5-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCc1nc2c(=O)n(C[C@H](O)c3ccc(Cl)cc3)nc(-c3ccc(Cl)cc3)c2s1
InChIInChI=1S/C20H15Cl2N3O2S/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/h2-9,16,26H,10H2,1H3/t16-/m0/s1
InChIKeyVLXSKJMUZAGDAT-INIZCTEOSA-N
MW432.33 g/mol
LogP4.87
Rot. Bonds4

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

7-(4-chlorophenyl)-5-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 168887167) has the molecular formula C20H15Cl2N3O2S and a molecular weight of 432.33 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID168887167
Molecular FormulaC20H15Cl2N3O2S
Molecular Weight432.33 g/mol
Exact Mass431.03
IUPAC Name7-(4-chlorophenyl)-5-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCc1nc2c(=O)n(C[C@H](O)c3ccc(Cl)cc3)nc(-c3ccc(Cl)cc3)c2s1
InChIInChI=1S/C20H15Cl2N3O2S/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/h2-9,16,26H,10H2,1H3/t16-/m0/s1
InChIKeyVLXSKJMUZAGDAT-INIZCTEOSA-N
XLogP4.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-(4-chlorophenyl)-5-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 168887167) is 7-(4-chlorophenyl)-5-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-(4-chlorophenyl)-5-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-(4-chlorophenyl)-5-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is Cc1nc2c(=O)n(C[C@H](O)c3ccc(Cl)cc3)nc(-c3ccc(Cl)cc3)c2s1.
What is the InChIKey of 7-(4-chlorophenyl)-5-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is VLXSKJMUZAGDAT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H15Cl2N3O2S/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/h2-9,16,26H,10H2,1H3/t16-/m0/s1.
What are the key properties of 7-(4-chlorophenyl)-5-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
7-(4-chlorophenyl)-5-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 432.33 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 168887167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).