ethane;ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate

C29H28F5N3O5S2 — CID 144912707

About ethane;ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate

ethane;ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate (PubChem CID 144912707) has the molecular formula C29H28F5N3O5S2 and a molecular weight of 657.68 g/mol. Its IUPAC name is ethane;ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: ethane;ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate
• PubChem CID: 144912707
• Molecular Formula: C29H28F5N3O5S2
• Molecular Weight: 657.68 g/mol
• Exact Mass: 657.14
• IUPAC Name: ethane;ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate
• SMILES: CC.CCOC(=O)c1cc(Oc2cc(F)c(SN(Cc3ccc(OC)cc3OC)c3ncns3)cc2F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H22F5N3O5S2.C2H6/c1-4-39-25(36)16-7-17(27(30,31)32)9-19(8-16)40-23-11-21(29)24(12-20(23)28)42-35(26-33-14-34-41-26)13-15-5-6-18(37-2)10-22(15)38-3;1-2/h5-12,14H,4,13H2,1-3H3;1-2H3
• InChIKey: BUZBZXXMOZUPAA-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 83.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.68
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate?

The IUPAC name of ethane;ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate (CID 144912707) is ethane;ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate.

What is the SMILES notation for ethane;ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate?

The canonical SMILES for ethane;ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate is CC.CCOC(=O)c1cc(Oc2cc(F)c(SN(Cc3ccc(OC)cc3OC)c3ncns3)cc2F)cc(C(F)(F)F)c1.

What is the InChIKey of ethane;ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate?

The InChIKey is BUZBZXXMOZUPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5N3O5S2.C2H6/c1-4-39-25(36)16-7-17(27(30,31)32)9-19(8-16)40-23-11-21(29)24(12-20(23)28)42-35(26-33-14-34-41-26)13-15-5-6-18(37-2)10-22(15)38-3;1-2/h5-12,14H,4,13H2,1-3H3;1-2H3.

What are the key properties of ethane;ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate?

ethane;ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate has a molecular weight of 657.68 g/mol, XLogP of 8.56, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 144912707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).