(2R)-4-(4-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

C18H16F3N5O6S2 — CID 91289074

About (2R)-4-(4-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

(2R)-4-(4-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (PubChem CID 91289074) has the molecular formula C18H16F3N5O6S2 and a molecular weight of 519.48 g/mol. Its IUPAC name is (2R)-4-(4-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-4-(4-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
• PubChem CID: 91289074
• Molecular Formula: C18H16F3N5O6S2
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.05
• IUPAC Name: (2R)-4-(4-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
• SMILES: Cc1n[nH]c(=O)c2sc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@H](C(=O)O)C3)nc12
• InChI: InChI=1S/C18H16F3N5O6S2/c1-9-13-14(15(27)24-23-9)33-17(22-13)25-6-7-26(12(8-25)16(28)29)34(30,31)11-4-2-10(3-5-11)32-18(19,20)21/h2-5,12H,6-8H2,1H3,(H,24,27)(H,28,29)/t12-/m1/s1
• InChIKey: GFPJDZLQNRXZFW-GFCCVEGCSA-N
• XLogP: 1.55
• TPSA: 145.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?

The IUPAC name of (2R)-4-(4-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (CID 91289074) is (2R)-4-(4-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.

What is the SMILES notation for (2R)-4-(4-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?

The canonical SMILES for (2R)-4-(4-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is Cc1n[nH]c(=O)c2sc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@H](C(=O)O)C3)nc12.

What is the InChIKey of (2R)-4-(4-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?

The InChIKey is GFPJDZLQNRXZFW-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16F3N5O6S2/c1-9-13-14(15(27)24-23-9)33-17(22-13)25-6-7-26(12(8-25)16(28)29)34(30,31)11-4-2-10(3-5-11)32-18(19,20)21/h2-5,12H,6-8H2,1H3,(H,24,27)(H,28,29)/t12-/m1/s1.

What are the key properties of (2R)-4-(4-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?

(2R)-4-(4-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid has a molecular weight of 519.48 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(4-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 91289074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).