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

C32H28F3N5O4S — CID 162213623

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

2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl N-[3-[2-(2-cyclopropylethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate (PubChem CID 162213623) has the molecular formula C32H28F3N5O4S and a molecular weight of 635.67 g/mol. Its IUPAC name is 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl N-[3-[2-(2-cyclopropylethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate.

Molecular Properties

• Compound Name: 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl N-[3-[2-(2-cyclopropylethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate
• PubChem CID: 162213623
• Molecular Formula: C32H28F3N5O4S
• Molecular Weight: 635.67 g/mol
• Exact Mass: 635.18
• IUPAC Name: 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl N-[3-[2-(2-cyclopropylethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate
• SMILES: O=C(N=C1SCC(=O)N1c1ccccc1CCC1CC1)OCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H28F3N5O4S/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/h1-4,8-9,11-16,20-21H,5-7,10,17-19H2
• InChIKey: ZTELBYGFQKDVKZ-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 98.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.67
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl N-[3-[2-(2-cyclopropylethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate?

The IUPAC name of 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl N-[3-[2-(2-cyclopropylethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate (CID 162213623) is 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl N-[3-[2-(2-cyclopropylethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate.

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

The canonical SMILES for 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl N-[3-[2-(2-cyclopropylethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate is O=C(N=C1SCC(=O)N1c1ccccc1CCC1CC1)OCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is ZTELBYGFQKDVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O4S/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/h1-4,8-9,11-16,20-21H,5-7,10,17-19H2.

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

2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl N-[3-[2-(2-cyclopropylethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate has a molecular weight of 635.67 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl N-[3-[2-(2-cyclopropylethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate is sourced from PubChem (CID 162213623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).