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

C28H22F3N7O4S — CID 134413347

About (1Z)-1-[3-(2-ethoxyphenyl)-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-ethoxyphenyl)-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 134413347) has the molecular formula C28H22F3N7O4S and a molecular weight of 609.59 g/mol. Its IUPAC name is (1Z)-1-[3-(2-ethoxyphenyl)-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-ethoxyphenyl)-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: 134413347
• Molecular Formula: C28H22F3N7O4S
• Molecular Weight: 609.59 g/mol
• Exact Mass: 609.14
• IUPAC Name: (1Z)-1-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
• SMILES: CCOc1ccccc1N1C(=O)CS/C1=N\C(=O)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C28H22F3N7O4S/c1-2-41-23-6-4-3-5-22(23)38-24(39)16-43-27(38)34-26(40)35-33-15-18-7-9-19(10-8-18)25-32-17-37(36-25)20-11-13-21(14-12-20)42-28(29,30)31/h3-15,17H,2,16H2,1H3,(H,35,40)/b33-15+,34-27-
• InChIKey: IYADMOJOJFYBQZ-PYZUPFIPSA-N
• XLogP: 5.41
• TPSA: 123.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.59
LogP ≤ 5	5.41
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-ethoxyphenyl)-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-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea (CID 134413347) is (1Z)-1-[3-(2-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea is CCOc1ccccc1N1C(=O)CS/C1=N\C(=O)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

What are the key properties of (1Z)-1-[3-(2-ethoxyphenyl)-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-ethoxyphenyl)-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 609.59 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(2-ethoxyphenyl)-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 134413347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).