1-[3-[2-(1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

C29H24F3N7O3S2 — CID 172961617

About 1-[3-[2-(1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

1-[3-[2-(1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 172961617) has the molecular formula C29H24F3N7O3S2 and a molecular weight of 639.69 g/mol. Its IUPAC name is 1-[3-[2-(1-methoxyethyl)phenyl]-4-oxo-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-[3-[2-(1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• PubChem CID: 172961617
• Molecular Formula: C29H24F3N7O3S2
• Molecular Weight: 639.69 g/mol
• Exact Mass: 639.13
• IUPAC Name: 1-[3-[2-(1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• SMILES: COC(C)c1ccccc1N1C(=O)CSC1=NC(=S)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C29H24F3N7O3S2/c1-18(41-2)23-5-3-4-6-24(23)39-25(40)16-44-28(39)35-27(43)36-34-15-19-7-9-20(10-8-19)26-33-17-38(37-26)21-11-13-22(14-12-21)42-29(30,31)32/h3-15,17-18H,16H2,1-2H3,(H,36,43)/b34-15+,35-28?
• InChIKey: PQORVVAVBNJKIS-CFEKJNOVSA-N
• XLogP: 5.88
• TPSA: 106.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.69
LogP ≤ 5	5.88
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 1-[3-[2-(1-methoxyethyl)phenyl]-4-oxo-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-[3-[2-(1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 172961617) is 1-[3-[2-(1-methoxyethyl)phenyl]-4-oxo-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-[3-[2-(1-methoxyethyl)phenyl]-4-oxo-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-[3-[2-(1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is COC(C)c1ccccc1N1C(=O)CSC1=NC(=S)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is PQORVVAVBNJKIS-CFEKJNOVSA-N. The full InChI is InChI=1S/C29H24F3N7O3S2/c1-18(41-2)23-5-3-4-6-24(23)39-25(40)16-44-28(39)35-27(43)36-34-15-19-7-9-20(10-8-19)26-33-17-38(37-26)21-11-13-22(14-12-21)42-29(30,31)32/h3-15,17-18H,16H2,1-2H3,(H,36,43)/b34-15+,35-28?.

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

1-[3-[2-(1-methoxyethyl)phenyl]-4-oxo-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 639.69 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(1-methoxyethyl)phenyl]-4-oxo-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 172961617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).