(1Z)-1-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea

C31H29F3N6O4S — CID 131990382

About (1Z)-1-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea

(1Z)-1-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea (PubChem CID 131990382) has the molecular formula C31H29F3N6O4S and a molecular weight of 638.67 g/mol. Its IUPAC name is (1Z)-1-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea
• PubChem CID: 131990382
• Molecular Formula: C31H29F3N6O4S
• Molecular Weight: 638.67 g/mol
• Exact Mass: 638.19
• IUPAC Name: (1Z)-1-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea
• SMILES: COc1ccc(N2C(=O)CS/C2=N\C(=O)NCCCC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)cc1
• InChI: InChI=1S/C31H29F3N6O4S/c1-20(4-3-17-35-29(42)37-30-40(27(41)18-45-30)24-11-13-25(43-2)14-12-24)21-5-7-22(8-6-21)28-36-19-39(38-28)23-9-15-26(16-10-23)44-31(32,33)34/h5-16,19-20H,3-4,17-18H2,1-2H3,(H,35,42)/b37-30-
• InChIKey: JVQSSNLYEBHWKY-ONQIKCEGSA-N
• XLogP: 6.57
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.67
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea?

The IUPAC name of (1Z)-1-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea (CID 131990382) is (1Z)-1-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea.

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

The canonical SMILES for (1Z)-1-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea is COc1ccc(N2C(=O)CS/C2=N\C(=O)NCCCC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)cc1.

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

The InChIKey is JVQSSNLYEBHWKY-ONQIKCEGSA-N. The full InChI is InChI=1S/C31H29F3N6O4S/c1-20(4-3-17-35-29(42)37-30-40(27(41)18-45-30)24-11-13-25(43-2)14-12-24)21-5-7-22(8-6-21)28-36-19-39(38-28)23-9-15-26(16-10-23)44-31(32,33)34/h5-16,19-20H,3-4,17-18H2,1-2H3,(H,35,42)/b37-30-.

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

(1Z)-1-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea has a molecular weight of 638.67 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea is sourced from PubChem (CID 131990382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).