1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl N-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate

C30H26F3N5O5S — CID 160569692

About 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl N-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate

1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl N-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate (PubChem CID 160569692) has the molecular formula C30H26F3N5O5S and a molecular weight of 625.63 g/mol. Its IUPAC name is 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl N-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate.

Molecular Properties

• Compound Name: 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl N-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate
• PubChem CID: 160569692
• Molecular Formula: C30H26F3N5O5S
• Molecular Weight: 625.63 g/mol
• Exact Mass: 625.16
• IUPAC Name: 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl N-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate
• SMILES: CCOc1ccccc1N1C(=O)CSC1=NC(=O)OC(C)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H26F3N5O5S/c1-3-41-25-7-5-4-6-24(25)38-26(39)17-44-28(38)35-29(40)42-19(2)16-20-8-10-21(11-9-20)27-34-18-37(36-27)22-12-14-23(15-13-22)43-30(31,32)33/h4-15,18-19H,3,16-17H2,1-2H3
• InChIKey: RAJNXTJSZZWNNK-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 108.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.63
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl N-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate?

The IUPAC name of 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl N-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate (CID 160569692) is 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl N-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate.

What is the SMILES notation for 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl N-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate?

The canonical SMILES for 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl N-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate is CCOc1ccccc1N1C(=O)CSC1=NC(=O)OC(C)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl N-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate?

The InChIKey is RAJNXTJSZZWNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O5S/c1-3-41-25-7-5-4-6-24(25)38-26(39)17-44-28(38)35-29(40)42-19(2)16-20-8-10-21(11-9-20)27-34-18-37(36-27)22-12-14-23(15-13-22)43-30(31,32)33/h4-15,18-19H,3,16-17H2,1-2H3.

What are the key properties of 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl N-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate?

1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl N-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate has a molecular weight of 625.63 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl N-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate is sourced from PubChem (CID 160569692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).