(1Z)-1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea

C29H25F3N8O3S — CID 134413559

About (1Z)-1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea

(1Z)-1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea (PubChem CID 134413559) has the molecular formula C29H25F3N8O3S and a molecular weight of 622.63 g/mol. Its IUPAC name is (1Z)-1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
• PubChem CID: 134413559
• Molecular Formula: C29H25F3N8O3S
• Molecular Weight: 622.63 g/mol
• Exact Mass: 622.17
• IUPAC Name: (1Z)-1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
• SMILES: Cc1ccc(N(C)C)c(N2C(=O)CS/C2=N\C(=O)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C29H25F3N8O3S/c1-18-4-13-23(38(2)3)24(14-18)40-25(41)16-44-28(40)35-27(42)36-34-15-19-5-7-20(8-6-19)26-33-17-39(37-26)21-9-11-22(12-10-21)43-29(30,31)32/h4-15,17H,16H2,1-3H3,(H,36,42)/b34-15+,35-28-
• InChIKey: UKZMIJBCFWXNIX-TUGDVJGSSA-N
• XLogP: 5.39
• TPSA: 117.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.63
LogP ≤ 5	5.39
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea?

The IUPAC name of (1Z)-1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea (CID 134413559) is (1Z)-1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea.

What is the SMILES notation for (1Z)-1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea?

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

What is the InChIKey of (1Z)-1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea?

The InChIKey is UKZMIJBCFWXNIX-TUGDVJGSSA-N. The full InChI is InChI=1S/C29H25F3N8O3S/c1-18-4-13-23(38(2)3)24(14-18)40-25(41)16-44-28(40)35-27(42)36-34-15-19-5-7-20(8-6-19)26-33-17-39(37-26)21-9-11-22(12-10-21)43-29(30,31)32/h4-15,17H,16H2,1-3H3,(H,36,42)/b34-15+,35-28-.

What are the key properties of (1Z)-1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea?

(1Z)-1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea has a molecular weight of 622.63 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea is sourced from PubChem (CID 134413559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).