(2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]-2H-azete-2-carboxylate

C26H23ClF3N3O4S — CID 140570386

About (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]-2H-azete-2-carboxylate

(2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]-2H-azete-2-carboxylate (PubChem CID 140570386) has the molecular formula C26H23ClF3N3O4S and a molecular weight of 566.00 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]-2H-azete-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]-2H-azete-2-carboxylate
• PubChem CID: 140570386
• Molecular Formula: C26H23ClF3N3O4S
• Molecular Weight: 566.00 g/mol
• Exact Mass: 565.10
• IUPAC Name: (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]-2H-azete-2-carboxylate
• SMILES: CCc1c(CN2C=CC2C(=O)OC(=O)C(F)(F)F)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
• InChI: InChI=1S/C26H23ClF3N3O4S/c1-4-17-16(13-33-11-10-20(33)24(34)37-25(35)26(28,29)30)6-5-7-18(17)23-32-31-22(38-23)15-8-9-21(19(27)12-15)36-14(2)3/h5-12,14,20H,4,13H2,1-3H3
• InChIKey: RJSBZKSZMOXROH-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 81.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.00
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]-2H-azete-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]-2H-azete-2-carboxylate (CID 140570386) is (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]-2H-azete-2-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]-2H-azete-2-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]-2H-azete-2-carboxylate is CCc1c(CN2C=CC2C(=O)OC(=O)C(F)(F)F)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]-2H-azete-2-carboxylate?

The InChIKey is RJSBZKSZMOXROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O4S/c1-4-17-16(13-33-11-10-20(33)24(34)37-25(35)26(28,29)30)6-5-7-18(17)23-32-31-22(38-23)15-8-9-21(19(27)12-15)36-14(2)3/h5-12,14,20H,4,13H2,1-3H3.

What are the key properties of (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]-2H-azete-2-carboxylate?

(2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]-2H-azete-2-carboxylate has a molecular weight of 566.00 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]-2H-azete-2-carboxylate is sourced from PubChem (CID 140570386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).