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

C30H25F6N7O3S — CID 138680750

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

(3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 138680750) has the molecular formula C30H25F6N7O3S and a molecular weight of 677.63 g/mol. Its IUPAC name is (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 138680750
• Molecular Formula: C30H25F6N7O3S
• Molecular Weight: 677.63 g/mol
• Exact Mass: 677.16
• IUPAC Name: (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1ccc(C(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)NN(C)C(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C30H25F6N7O3S/c1-17-4-13-23(29(31,32)33)24(14-17)43-25(44)15-47-28(43)38-27(45)40-41(3)18(2)19-5-7-20(8-6-19)26-37-16-42(39-26)21-9-11-22(12-10-21)46-30(34,35)36/h4-14,16,18H,15H2,1-3H3,(H,40,45)/b38-28-
• InChIKey: UTBPUSWWNPZZME-AWYAZMPSSA-N
• XLogP: 6.91
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.63
LogP ≤ 5	6.91
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 138680750) is (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is Cc1ccc(C(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)NN(C)C(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

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

The InChIKey is UTBPUSWWNPZZME-AWYAZMPSSA-N. The full InChI is InChI=1S/C30H25F6N7O3S/c1-17-4-13-23(29(31,32)33)24(14-17)43-25(44)15-47-28(43)38-27(45)40-41(3)18(2)19-5-7-20(8-6-19)26-37-16-42(39-26)21-9-11-22(12-10-21)46-30(34,35)36/h4-14,16,18H,15H2,1-3H3,(H,40,45)/b38-28-.

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

(3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 677.63 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 138680750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).