3-[2-(2-cyclopropylethyl)phenyl]-2-[hydroxy-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]methyl]imino-1,3-thiazolidin-4-one

C32H30F3N5O4S — CID 174002618

About 3-[2-(2-cyclopropylethyl)phenyl]-2-[hydroxy-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]methyl]imino-1,3-thiazolidin-4-one

3-[2-(2-cyclopropylethyl)phenyl]-2-[hydroxy-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]methyl]imino-1,3-thiazolidin-4-one (PubChem CID 174002618) has the molecular formula C32H30F3N5O4S and a molecular weight of 637.68 g/mol. Its IUPAC name is 3-[2-(2-cyclopropylethyl)phenyl]-2-[hydroxy-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]methyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[2-(2-cyclopropylethyl)phenyl]-2-[hydroxy-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]methyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 174002618
• Molecular Formula: C32H30F3N5O4S
• Molecular Weight: 637.68 g/mol
• Exact Mass: 637.20
• IUPAC Name: 3-[2-(2-cyclopropylethyl)phenyl]-2-[hydroxy-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]methyl]imino-1,3-thiazolidin-4-one
• SMILES: O=C1CSC(=NC(O)OCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)N1c1ccccc1CCC1CC1
• InChI: InChI=1S/C32H30F3N5O4S/c33-32(34,35)44-26-15-13-25(14-16-26)39-20-36-29(38-39)24-11-8-22(9-12-24)17-18-43-31(42)37-30-40(28(41)19-45-30)27-4-2-1-3-23(27)10-7-21-5-6-21/h1-4,8-9,11-16,20-21,31,42H,5-7,10,17-19H2
• InChIKey: WEGNCHRJPKLORV-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.68
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyclopropylethyl)phenyl]-2-[hydroxy-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]methyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of 3-[2-(2-cyclopropylethyl)phenyl]-2-[hydroxy-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]methyl]imino-1,3-thiazolidin-4-one (CID 174002618) is 3-[2-(2-cyclopropylethyl)phenyl]-2-[hydroxy-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]methyl]imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[2-(2-cyclopropylethyl)phenyl]-2-[hydroxy-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]methyl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[2-(2-cyclopropylethyl)phenyl]-2-[hydroxy-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]methyl]imino-1,3-thiazolidin-4-one is O=C1CSC(=NC(O)OCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)N1c1ccccc1CCC1CC1.

What is the InChIKey of 3-[2-(2-cyclopropylethyl)phenyl]-2-[hydroxy-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]methyl]imino-1,3-thiazolidin-4-one?

The InChIKey is WEGNCHRJPKLORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O4S/c33-32(34,35)44-26-15-13-25(14-16-26)39-20-36-29(38-39)24-11-8-22(9-12-24)17-18-43-31(42)37-30-40(28(41)19-45-30)27-4-2-1-3-23(27)10-7-21-5-6-21/h1-4,8-9,11-16,20-21,31,42H,5-7,10,17-19H2.

What are the key properties of 3-[2-(2-cyclopropylethyl)phenyl]-2-[hydroxy-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]methyl]imino-1,3-thiazolidin-4-one?

3-[2-(2-cyclopropylethyl)phenyl]-2-[hydroxy-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]methyl]imino-1,3-thiazolidin-4-one has a molecular weight of 637.68 g/mol, XLogP of 6.15, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-cyclopropylethyl)phenyl]-2-[hydroxy-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]methyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 174002618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).