(2Z)-2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]ethanethioamide

C28H21F3N6O2S2 — CID 134413395

About (2Z)-2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]ethanethioamide

(2Z)-2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]ethanethioamide (PubChem CID 134413395) has the molecular formula C28H21F3N6O2S2 and a molecular weight of 594.64 g/mol. Its IUPAC name is (2Z)-2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]ethanethioamide.

Molecular Properties

• Compound Name: (2Z)-2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]ethanethioamide
• PubChem CID: 134413395
• Molecular Formula: C28H21F3N6O2S2
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.11
• IUPAC Name: (2Z)-2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]ethanethioamide
• SMILES: Cc1ccccc1N1C(=O)CS/C1=C\C(=S)N/N=C/c1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C28H21F3N6O2S2/c1-18-5-2-3-8-23(18)37-25(38)16-41-26(37)14-24(40)34-33-15-19-6-4-7-20(13-19)27-32-17-36(35-27)21-9-11-22(12-10-21)39-28(29,30)31/h2-15,17H,16H2,1H3,(H,34,40)/b26-14-,33-15+
• InChIKey: QCJKMJBOOBKUJN-IEOCYYKISA-N
• XLogP: 6.01
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (2Z)-2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]ethanethioamide?

The IUPAC name of (2Z)-2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]ethanethioamide (CID 134413395) is (2Z)-2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]ethanethioamide.

What is the SMILES notation for (2Z)-2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]ethanethioamide?

The canonical SMILES for (2Z)-2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]ethanethioamide is Cc1ccccc1N1C(=O)CS/C1=C\C(=S)N/N=C/c1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1.

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

The InChIKey is QCJKMJBOOBKUJN-IEOCYYKISA-N. The full InChI is InChI=1S/C28H21F3N6O2S2/c1-18-5-2-3-8-23(18)37-25(38)16-41-26(37)14-24(40)34-33-15-19-6-4-7-20(13-19)27-32-17-36(35-27)21-9-11-22(12-10-21)39-28(29,30)31/h2-15,17H,16H2,1H3,(H,34,40)/b26-14-,33-15+.

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

(2Z)-2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]ethanethioamide has a molecular weight of 594.64 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-[(E)-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]ethanethioamide is sourced from PubChem (CID 134413395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).