5-hydroxy-4-[7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-3-one

C22H20F3N5O5S3 — CID 143717751

About 5-hydroxy-4-[7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-3-one

5-hydroxy-4-[7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-3-one (PubChem CID 143717751) has the molecular formula C22H20F3N5O5S3 and a molecular weight of 587.63 g/mol. Its IUPAC name is 5-hydroxy-4-[7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 5-hydroxy-4-[7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-3-one
• PubChem CID: 143717751
• Molecular Formula: C22H20F3N5O5S3
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.06
• IUPAC Name: 5-hydroxy-4-[7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-3-one
• SMILES: C=S(C)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CC3(C(F)(F)F)CC3)c1=O)N2
• InChI: InChI=1S/C22H20F3N5O5S3/c1-37(2,33)28-12-5-6-13-15(10-12)38(34,35)29-19(26-13)16-18(31)17(14-4-3-9-36-14)27-30(20(16)32)11-21(7-8-21)22(23,24)25/h3-6,9-10,31H,1,7-8,11H2,2H3,(H,26,29)(H,28,33)
• InChIKey: JGJIFQYWNFTZJV-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 142.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-3-one?

The IUPAC name of 5-hydroxy-4-[7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-3-one (CID 143717751) is 5-hydroxy-4-[7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-3-one.

What is the SMILES notation for 5-hydroxy-4-[7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-3-one?

The canonical SMILES for 5-hydroxy-4-[7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-3-one is C=S(C)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CC3(C(F)(F)F)CC3)c1=O)N2.

What is the InChIKey of 5-hydroxy-4-[7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-3-one?

The InChIKey is JGJIFQYWNFTZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O5S3/c1-37(2,33)28-12-5-6-13-15(10-12)38(34,35)29-19(26-13)16-18(31)17(14-4-3-9-36-14)27-30(20(16)32)11-21(7-8-21)22(23,24)25/h3-6,9-10,31H,1,7-8,11H2,2H3,(H,26,29)(H,28,33).

What are the key properties of 5-hydroxy-4-[7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-3-one?

5-hydroxy-4-[7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-3-one has a molecular weight of 587.63 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-4-[7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-3-one is sourced from PubChem (CID 143717751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).