acetylene;ethane;methyl (3E)-3-[[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]butanoate

C32H44ClF3N4O3S2 — CID 143478226

About acetylene;ethane;methyl (3E)-3-[[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]butanoate

acetylene;ethane;methyl (3E)-3-[[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]butanoate (PubChem CID 143478226) has the molecular formula C32H44ClF3N4O3S2 and a molecular weight of 689.31 g/mol. Its IUPAC name is acetylene;ethane;methyl (3E)-3-[[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]butanoate.

Molecular Properties

• Compound Name: acetylene;ethane;methyl (3E)-3-[[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]butanoate
• PubChem CID: 143478226
• Molecular Formula: C32H44ClF3N4O3S2
• Molecular Weight: 689.31 g/mol
• Exact Mass: 688.25
• IUPAC Name: acetylene;ethane;methyl (3E)-3-[[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]butanoate
• SMILES: C#C.CC.CCN(CC(=O)N1CCC(c2nc(-c3cc(SC(F)(F)F)cc(C(C)(C)C)c3)c(Cl)s2)CC1)/N=C(\C)CC(=O)OC
• InChI: InChI=1S/C28H36ClF3N4O3S2.C2H6.C2H2/c1-7-36(34-17(2)12-23(38)39-6)16-22(37)35-10-8-18(9-11-35)26-33-24(25(29)40-26)19-13-20(27(3,4)5)15-21(14-19)41-28(30,31)32;2*1-2/h13-15,18H,7-12,16H2,1-6H3;1-2H3;1-2H/b34-17+
• InChIKey: ZVJUBCHOAKNYBY-OBPZKHQOSA-N
• XLogP: 8.62
• TPSA: 75.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.31
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;methyl (3E)-3-[[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]butanoate?

The IUPAC name of acetylene;ethane;methyl (3E)-3-[[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]butanoate (CID 143478226) is acetylene;ethane;methyl (3E)-3-[[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]butanoate.

What is the SMILES notation for acetylene;ethane;methyl (3E)-3-[[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]butanoate?

The canonical SMILES for acetylene;ethane;methyl (3E)-3-[[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]butanoate is C#C.CC.CCN(CC(=O)N1CCC(c2nc(-c3cc(SC(F)(F)F)cc(C(C)(C)C)c3)c(Cl)s2)CC1)/N=C(\C)CC(=O)OC.

What is the InChIKey of acetylene;ethane;methyl (3E)-3-[[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]butanoate?

The InChIKey is ZVJUBCHOAKNYBY-OBPZKHQOSA-N. The full InChI is InChI=1S/C28H36ClF3N4O3S2.C2H6.C2H2/c1-7-36(34-17(2)12-23(38)39-6)16-22(37)35-10-8-18(9-11-35)26-33-24(25(29)40-26)19-13-20(27(3,4)5)15-21(14-19)41-28(30,31)32;2*1-2/h13-15,18H,7-12,16H2,1-6H3;1-2H3;1-2H/b34-17+;;.

What are the key properties of acetylene;ethane;methyl (3E)-3-[[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]butanoate?

acetylene;ethane;methyl (3E)-3-[[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]butanoate has a molecular weight of 689.31 g/mol, XLogP of 8.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;ethane;methyl (3E)-3-[[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]butanoate is sourced from PubChem (CID 143478226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).