(3Z)-1-[2-ethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

C31H26F6N6O4S — CID 155580702

About (3Z)-1-[2-ethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

(3Z)-1-[2-ethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 155580702) has the molecular formula C31H26F6N6O4S and a molecular weight of 692.64 g/mol. Its IUPAC name is (3Z)-1-[2-ethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[2-ethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 155580702
• Molecular Formula: C31H26F6N6O4S
• Molecular Weight: 692.64 g/mol
• Exact Mass: 692.16
• IUPAC Name: (3Z)-1-[2-ethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: CCc1cc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)ccc1NC(=O)/N=C1\SCC(=O)N1c1cc(C)ccc1OCCC(F)(F)F
• InChI: InChI=1S/C31H26F6N6O4S/c1-3-19-15-20(27-38-17-42(41-27)21-6-8-22(9-7-21)47-31(35,36)37)5-10-23(19)39-28(45)40-29-43(26(44)16-48-29)24-14-18(2)4-11-25(24)46-13-12-30(32,33)34/h4-11,14-15,17H,3,12-13,16H2,1-2H3,(H,39,45)/b40-29-
• InChIKey: NXDFOZZHEFLJEN-MIDJFWNWSA-N
• XLogP: 7.70
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.64
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
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 (3Z)-1-[2-ethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3Z)-1-[2-ethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 155580702) is (3Z)-1-[2-ethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for (3Z)-1-[2-ethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for (3Z)-1-[2-ethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is CCc1cc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)ccc1NC(=O)/N=C1\SCC(=O)N1c1cc(C)ccc1OCCC(F)(F)F.

What is the InChIKey of (3Z)-1-[2-ethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is NXDFOZZHEFLJEN-MIDJFWNWSA-N. The full InChI is InChI=1S/C31H26F6N6O4S/c1-3-19-15-20(27-38-17-42(41-27)21-6-8-22(9-7-21)47-31(35,36)37)5-10-23(19)39-28(45)40-29-43(26(44)16-48-29)24-14-18(2)4-11-25(24)46-13-12-30(32,33)34/h4-11,14-15,17H,3,12-13,16H2,1-2H3,(H,39,45)/b40-29-.

What are the key properties of (3Z)-1-[2-ethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

(3Z)-1-[2-ethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 692.64 g/mol, XLogP of 7.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[2-ethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 155580702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).