1-[(5E)-3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

C38H29F6N7O3S2 — CID 172944616

About 1-[(5E)-3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

1-[(5E)-3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 172944616) has the molecular formula C38H29F6N7O3S2 and a molecular weight of 809.82 g/mol. Its IUPAC name is 1-[(5E)-3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-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: 1-[(5E)-3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• PubChem CID: 172944616
• Molecular Formula: C38H29F6N7O3S2
• Molecular Weight: 809.82 g/mol
• Exact Mass: 809.17
• IUPAC Name: 1-[(5E)-3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)/C(=C\c3ccc(OC(F)(F)F)cc3)SC2=NC(=S)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C38H29F6N7O3S2/c1-22(2)30-17-4-23(3)18-31(30)51-34(52)32(19-24-7-13-28(14-8-24)53-37(39,40)41)56-36(51)47-35(55)48-46-20-25-5-9-26(10-6-25)33-45-21-50(49-33)27-11-15-29(16-12-27)54-38(42,43)44/h4-22H,1-3H3,(H,48,55)/b32-19+,46-20+,47-36?
• InChIKey: SRSMUIUNOJVPTK-IOCQGHKPSA-N
• XLogP: 9.55
• TPSA: 106.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.82
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 1-[(5E)-3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-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 1-[(5E)-3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 172944616) is 1-[(5E)-3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-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 1-[(5E)-3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-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 1-[(5E)-3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is Cc1ccc(C(C)C)c(N2C(=O)/C(=C\c3ccc(OC(F)(F)F)cc3)SC2=NC(=S)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of 1-[(5E)-3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The InChIKey is SRSMUIUNOJVPTK-IOCQGHKPSA-N. The full InChI is InChI=1S/C38H29F6N7O3S2/c1-22(2)30-17-4-23(3)18-31(30)51-34(52)32(19-24-7-13-28(14-8-24)53-37(39,40)41)56-36(51)47-35(55)48-46-20-25-5-9-26(10-6-25)33-45-21-50(49-33)27-11-15-29(16-12-27)54-38(42,43)44/h4-22H,1-3H3,(H,48,55)/b32-19+,46-20+,47-36?.

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

1-[(5E)-3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-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 809.82 g/mol, XLogP of 9.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5E)-3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-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 172944616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).