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

C31H28F3N7O3S2 — CID 134413503

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

(1Z)-1-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 134413503) has the molecular formula C31H28F3N7O3S2 and a molecular weight of 667.74 g/mol. Its IUPAC name is (1Z)-1-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• PubChem CID: 134413503
• Molecular Formula: C31H28F3N7O3S2
• Molecular Weight: 667.74 g/mol
• Exact Mass: 667.16
• IUPAC Name: (1Z)-1-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• SMILES: CCC(C)Oc1ccc(C)cc1N1C(=O)CS/C1=N\C(=S)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H28F3N7O3S2/c1-4-20(3)43-26-14-5-19(2)15-25(26)41-27(42)17-46-30(41)37-29(45)38-36-16-21-6-8-22(9-7-21)28-35-18-40(39-28)23-10-12-24(13-11-23)44-31(32,33)34/h5-16,18,20H,4,17H2,1-3H3,(H,38,45)/b36-16+,37-30-
• InChIKey: REEABHNQPXKJAQ-CQTTYWOMSA-N
• XLogP: 6.66
• TPSA: 106.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.74
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1Z)-1-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 134413503) is (1Z)-1-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

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

The canonical SMILES for (1Z)-1-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is CCC(C)Oc1ccc(C)cc1N1C(=O)CS/C1=N\C(=S)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is REEABHNQPXKJAQ-CQTTYWOMSA-N. The full InChI is InChI=1S/C31H28F3N7O3S2/c1-4-20(3)43-26-14-5-19(2)15-25(26)41-27(42)17-46-30(41)37-29(45)38-36-16-21-6-8-22(9-7-21)28-35-18-40(39-28)23-10-12-24(13-11-23)44-31(32,33)34/h5-16,18,20H,4,17H2,1-3H3,(H,38,45)/b36-16+,37-30-.

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

(1Z)-1-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 667.74 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 134413503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).