1-[3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea

C30H28F3N7O2S — CID 172944664

About 1-[3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea

1-[3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea (PubChem CID 172944664) has the molecular formula C30H28F3N7O2S and a molecular weight of 607.66 g/mol. Its IUPAC name is 1-[3-(4-methyl-2-propan-2-ylphenyl)-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: 1-[3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
• PubChem CID: 172944664
• Molecular Formula: C30H28F3N7O2S
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.20
• IUPAC Name: 1-[3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
• SMILES: Cc1ccc(N2CCSC2=NC(=O)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C(C)C)c1
• InChI: InChI=1S/C30H28F3N7O2S/c1-19(2)25-16-20(3)4-13-26(25)39-14-15-43-29(39)36-28(41)37-35-17-21-5-7-22(8-6-21)27-34-18-40(38-27)23-9-11-24(12-10-23)42-30(31,32)33/h4-13,16-19H,14-15H2,1-3H3,(H,37,41)/b35-17+,36-29?
• InChIKey: VOVVPUHHVUPVSE-STFNRKRASA-N
• XLogP: 6.92
• TPSA: 97.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[3-(4-methyl-2-propan-2-ylphenyl)-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 1-[3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea (CID 172944664) is 1-[3-(4-methyl-2-propan-2-ylphenyl)-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 1-[3-(4-methyl-2-propan-2-ylphenyl)-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 1-[3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea is Cc1ccc(N2CCSC2=NC(=O)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C(C)C)c1.

What is the InChIKey of 1-[3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea?

The InChIKey is VOVVPUHHVUPVSE-STFNRKRASA-N. The full InChI is InChI=1S/C30H28F3N7O2S/c1-19(2)25-16-20(3)4-13-26(25)39-14-15-43-29(39)36-28(41)37-35-17-21-5-7-22(8-6-21)27-34-18-40(38-27)23-9-11-24(12-10-23)42-30(31,32)33/h4-13,16-19H,14-15H2,1-3H3,(H,37,41)/b35-17+,36-29?.

What are the key properties of 1-[3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea?

1-[3-(4-methyl-2-propan-2-ylphenyl)-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 607.66 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methyl-2-propan-2-ylphenyl)-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 172944664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).