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

C28H22F3N7O4S — CID 134413400

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

(1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea (PubChem CID 134413400) has the molecular formula C28H22F3N7O4S and a molecular weight of 609.59 g/mol. Its IUPAC name is (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
• PubChem CID: 134413400
• Molecular Formula: C28H22F3N7O4S
• Molecular Weight: 609.59 g/mol
• Exact Mass: 609.14
• IUPAC Name: (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
• SMILES: COc1ccc(N2C(=O)CS/C2=N\C(=O)N/N=C/c2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c(C)c1
• InChI: InChI=1S/C28H22F3N7O4S/c1-17-12-22(41-2)10-11-23(17)38-24(39)15-43-27(38)34-26(40)35-33-14-18-4-3-5-19(13-18)25-32-16-37(36-25)20-6-8-21(9-7-20)42-28(29,30)31/h3-14,16H,15H2,1-2H3,(H,35,40)/b33-14+,34-27-
• InChIKey: YUDXBWDWOBOGFQ-UXKOMZIVSA-N
• XLogP: 5.33
• TPSA: 123.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.59
LogP ≤ 5	5.33
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-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea?

The IUPAC name of (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea (CID 134413400) is (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea.

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

The canonical SMILES for (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea is COc1ccc(N2C(=O)CS/C2=N\C(=O)N/N=C/c2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c(C)c1.

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

The InChIKey is YUDXBWDWOBOGFQ-UXKOMZIVSA-N. The full InChI is InChI=1S/C28H22F3N7O4S/c1-17-12-22(41-2)10-11-23(17)38-24(39)15-43-27(38)34-26(40)35-33-14-18-4-3-5-19(13-18)25-32-16-37(36-25)20-6-8-21(9-7-20)42-28(29,30)31/h3-14,16H,15H2,1-2H3,(H,35,40)/b33-14+,34-27-.

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

(1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea has a molecular weight of 609.59 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea is sourced from PubChem (CID 134413400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).