(3Z)-1-[2-methoxy-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

C30H24F6N6O5S — CID 155580822

About (3Z)-1-[2-methoxy-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-methoxy-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 155580822) has the molecular formula C30H24F6N6O5S and a molecular weight of 694.61 g/mol. Its IUPAC name is (3Z)-1-[2-methoxy-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-methoxy-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: 155580822
• Molecular Formula: C30H24F6N6O5S
• Molecular Weight: 694.61 g/mol
• Exact Mass: 694.14
• IUPAC Name: (3Z)-1-[2-methoxy-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: COc1cc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)ccc1NC(=O)/N=C1\SCC(=O)N1c1cc(C)ccc1OCCC(F)(F)F
• InChI: InChI=1S/C30H24F6N6O5S/c1-17-3-10-23(46-12-11-29(31,32)33)22(13-17)42-25(43)15-48-28(42)39-27(44)38-21-9-4-18(14-24(21)45-2)26-37-16-41(40-26)19-5-7-20(8-6-19)47-30(34,35)36/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,38,44)/b39-28-
• InChIKey: VOURRZQVXOLOEE-WGSLGHPRSA-N
• XLogP: 7.15
• TPSA: 120.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.61
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
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 (3Z)-1-[2-methoxy-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-methoxy-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 155580822) is (3Z)-1-[2-methoxy-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-methoxy-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-methoxy-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 COc1cc(-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-methoxy-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 VOURRZQVXOLOEE-WGSLGHPRSA-N. The full InChI is InChI=1S/C30H24F6N6O5S/c1-17-3-10-23(46-12-11-29(31,32)33)22(13-17)42-25(43)15-48-28(42)39-27(44)38-21-9-4-18(14-24(21)45-2)26-37-16-41(40-26)19-5-7-20(8-6-19)47-30(34,35)36/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,38,44)/b39-28-.

What are the key properties of (3Z)-1-[2-methoxy-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-methoxy-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 694.61 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[2-methoxy-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 155580822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).