6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide

C25H21ClF3N5O4S — CID 54507442

About 6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide

6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide (PubChem CID 54507442) has the molecular formula C25H21ClF3N5O4S and a molecular weight of 579.99 g/mol. Its IUPAC name is 6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide
• PubChem CID: 54507442
• Molecular Formula: C25H21ClF3N5O4S
• Molecular Weight: 579.99 g/mol
• Exact Mass: 579.10
• IUPAC Name: 6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide
• SMILES: CCC1SC(=O)N(Cc2ccc(NC(=O)c3ccc(Cl)nn3)cc2)N=C1c1ccc(OC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C25H21ClF3N5O4S/c1-3-20-22(15-6-10-18(19(12-15)37-2)38-25(27,28)29)33-34(24(36)39-20)13-14-4-7-16(8-5-14)30-23(35)17-9-11-21(26)32-31-17/h4-12,20H,3,13H2,1-2H3,(H,30,35)
• InChIKey: YGSFHFTZPZGNHT-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 106.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.99
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide?

The IUPAC name of 6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide (CID 54507442) is 6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide?

The canonical SMILES for 6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide is CCC1SC(=O)N(Cc2ccc(NC(=O)c3ccc(Cl)nn3)cc2)N=C1c1ccc(OC(F)(F)F)c(OC)c1.

What is the InChIKey of 6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide?

The InChIKey is YGSFHFTZPZGNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O4S/c1-3-20-22(15-6-10-18(19(12-15)37-2)38-25(27,28)29)33-34(24(36)39-20)13-14-4-7-16(8-5-14)30-23(35)17-9-11-21(26)32-31-17/h4-12,20H,3,13H2,1-2H3,(H,30,35).

What are the key properties of 6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide?

6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide has a molecular weight of 579.99 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 54507442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).