(1Z)-1-[3-(5-methoxy-2-propylphenyl)-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 138721901

About (1Z)-1-[3-(5-methoxy-2-propylphenyl)-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-propylphenyl)-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 138721901) has the molecular formula C31H29F3N6O4S2 and a molecular weight of 670.74 g/mol. Its IUPAC name is (1Z)-1-[3-(5-methoxy-2-propylphenyl)-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-propylphenyl)-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: 138721901
• Molecular Formula: C31H29F3N6O4S2
• Molecular Weight: 670.74 g/mol
• Exact Mass: 670.16
• IUPAC Name: (1Z)-1-[3-(5-methoxy-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea
• SMILES: CCCc1ccc(OC)cc1N1C(=O)CS/C1=N\C(=S)NOC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H29F3N6O4S2/c1-4-5-21-10-13-25(42-3)16-26(21)40-27(41)17-46-30(40)36-29(45)38-44-19(2)20-6-8-22(9-7-20)28-35-18-39(37-28)23-11-14-24(15-12-23)43-31(32,33)34/h6-16,18-19H,4-5,17H2,1-3H3,(H,38,45)/b36-30-
• InChIKey: RHNXHCSXUCWFOG-BBTNWVSFSA-N
• XLogP: 6.80
• TPSA: 103.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.74
LogP ≤ 5	6.80
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-propylphenyl)-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-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea (CID 138721901) is (1Z)-1-[3-(5-methoxy-2-propylphenyl)-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-propylphenyl)-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-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea is CCCc1ccc(OC)cc1N1C(=O)CS/C1=N\C(=S)NOC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (1Z)-1-[3-(5-methoxy-2-propylphenyl)-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 RHNXHCSXUCWFOG-BBTNWVSFSA-N. The full InChI is InChI=1S/C31H29F3N6O4S2/c1-4-5-21-10-13-25(42-3)16-26(21)40-27(41)17-46-30(40)36-29(45)38-44-19(2)20-6-8-22(9-7-20)28-35-18-39(37-28)23-11-14-24(15-12-23)43-31(32,33)34/h6-16,18-19H,4-5,17H2,1-3H3,(H,38,45)/b36-30-.

What are the key properties of (1Z)-1-[3-(5-methoxy-2-propylphenyl)-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-propylphenyl)-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 6.80, 10 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-propylphenyl)-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 138721901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).