(1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea

C31H29F3N6O4S2 — CID 162491456

About (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea

(1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea (PubChem CID 162491456) has the molecular formula C31H29F3N6O4S2 and a molecular weight of 670.74 g/mol. Its IUPAC name is (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea
• PubChem CID: 162491456
• Molecular Formula: C31H29F3N6O4S2
• Molecular Weight: 670.74 g/mol
• Exact Mass: 670.16
• IUPAC Name: (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea
• SMILES: COc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=S)NOC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C31H29F3N6O4S2/c1-18(2)25-14-13-24(42-4)15-26(25)40-27(41)16-46-30(40)36-29(45)38-44-19(3)20-5-7-21(8-6-20)28-35-17-39(37-28)22-9-11-23(12-10-22)43-31(32,33)34/h5-15,17-19H,16H2,1-4H3,(H,38,45)/b36-30-
• InChIKey: VPGCAZCTEHWYLU-BBTNWVSFSA-N
• XLogP: 6.97
• TPSA: 103.10 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	670.74
LogP ≤ 5	6.97
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-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea?

The IUPAC name of (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea (CID 162491456) is (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea.

What is the SMILES notation for (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea?

The canonical SMILES for (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea is COc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=S)NOC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea?

The InChIKey is VPGCAZCTEHWYLU-BBTNWVSFSA-N. The full InChI is InChI=1S/C31H29F3N6O4S2/c1-18(2)25-14-13-24(42-4)15-26(25)40-27(41)16-46-30(40)36-29(45)38-44-19(3)20-5-7-21(8-6-20)28-35-17-39(37-28)22-9-11-23(12-10-22)43-31(32,33)34/h5-15,17-19H,16H2,1-4H3,(H,38,45)/b36-30-.

What are the key properties of (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea?

(1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea has a molecular weight of 670.74 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea is sourced from PubChem (CID 162491456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).