ethyl 2-[[5-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C19H16F3N5O4S2 — CID 43032448

About ethyl 2-[[5-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 43032448) has the molecular formula C19H16F3N5O4S2 and a molecular weight of 499.50 g/mol. Its IUPAC name is ethyl 2-[[5-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 43032448
• Molecular Formula: C19H16F3N5O4S2
• Molecular Weight: 499.50 g/mol
• Exact Mass: 499.06
• IUPAC Name: ethyl 2-[[5-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: CCOC(=O)CSc1nnc(NC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)s1
• InChI: InChI=1S/C19H16F3N5O4S2/c1-3-31-14(29)9-32-18-25-24-17(33-18)23-16(30)15-13(28)7-10(2)27(26-15)12-6-4-5-11(8-12)19(20,21)22/h4-8H,3,9H2,1-2H3,(H,23,24,30)
• InChIKey: MNDLRYANWXREDP-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 116.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.50
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of ethyl 2-[[5-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 43032448) is ethyl 2-[[5-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

What is the SMILES notation for ethyl 2-[[5-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for ethyl 2-[[5-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)s1.

What is the InChIKey of ethyl 2-[[5-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The InChIKey is MNDLRYANWXREDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O4S2/c1-3-31-14(29)9-32-18-25-24-17(33-18)23-16(30)15-13(28)7-10(2)27(26-15)12-6-4-5-11(8-12)19(20,21)22/h4-8H,3,9H2,1-2H3,(H,23,24,30).

What are the key properties of ethyl 2-[[5-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

ethyl 2-[[5-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 499.50 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 43032448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).