3-(2-acetyl-5-methylphenyl)-2-methylimino-1,3-thiazolidin-4-one;N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]methanethioamide

C30H26F3N7O3S2 — CID 142320674

About 3-(2-acetyl-5-methylphenyl)-2-methylimino-1,3-thiazolidin-4-one;N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]methanethioamide

3-(2-acetyl-5-methylphenyl)-2-methylimino-1,3-thiazolidin-4-one;N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]methanethioamide (PubChem CID 142320674) has the molecular formula C30H26F3N7O3S2 and a molecular weight of 653.71 g/mol. Its IUPAC name is 3-(2-acetyl-5-methylphenyl)-2-methylimino-1,3-thiazolidin-4-one;N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]methanethioamide.

Molecular Properties

• Compound Name: 3-(2-acetyl-5-methylphenyl)-2-methylimino-1,3-thiazolidin-4-one;N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]methanethioamide
• PubChem CID: 142320674
• Molecular Formula: C30H26F3N7O3S2
• Molecular Weight: 653.71 g/mol
• Exact Mass: 653.15
• IUPAC Name: 3-(2-acetyl-5-methylphenyl)-2-methylimino-1,3-thiazolidin-4-one;N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]methanethioamide
• SMILES: C/N=C1\SCC(=O)N1c1cc(C)ccc1C(C)=O.FC(F)(F)Oc1ccc(-n2cnc(-c3ccc(/C=N/NC=S)cc3)n2)cc1
• InChI: InChI=1S/C17H12F3N5OS.C13H14N2O2S/c18-17(19,20)26-15-7-5-14(6-8-15)25-10-21-16(24-25)13-3-1-12(2-4-13)9-22-23-11-27;1-8-4-5-10(9(2)16)11(6-8)15-12(17)7-18-13(15)14-3/h1-11H,(H,23,27);4-6H,7H2,1-3H3/b22-9+;14-13-
• InChIKey: HEDOHLSXTZXIRR-ASRCYIDTSA-N
• XLogP: 5.98
• TPSA: 114.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.71
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 3-(2-acetyl-5-methylphenyl)-2-methylimino-1,3-thiazolidin-4-one;N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]methanethioamide?

The IUPAC name of 3-(2-acetyl-5-methylphenyl)-2-methylimino-1,3-thiazolidin-4-one;N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]methanethioamide (CID 142320674) is 3-(2-acetyl-5-methylphenyl)-2-methylimino-1,3-thiazolidin-4-one;N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]methanethioamide.

What is the SMILES notation for 3-(2-acetyl-5-methylphenyl)-2-methylimino-1,3-thiazolidin-4-one;N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]methanethioamide?

The canonical SMILES for 3-(2-acetyl-5-methylphenyl)-2-methylimino-1,3-thiazolidin-4-one;N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]methanethioamide is C/N=C1\SCC(=O)N1c1cc(C)ccc1C(C)=O.FC(F)(F)Oc1ccc(-n2cnc(-c3ccc(/C=N/NC=S)cc3)n2)cc1.

What is the InChIKey of 3-(2-acetyl-5-methylphenyl)-2-methylimino-1,3-thiazolidin-4-one;N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]methanethioamide?

The InChIKey is HEDOHLSXTZXIRR-ASRCYIDTSA-N. The full InChI is InChI=1S/C17H12F3N5OS.C13H14N2O2S/c18-17(19,20)26-15-7-5-14(6-8-15)25-10-21-16(24-25)13-3-1-12(2-4-13)9-22-23-11-27;1-8-4-5-10(9(2)16)11(6-8)15-12(17)7-18-13(15)14-3/h1-11H,(H,23,27);4-6H,7H2,1-3H3/b22-9+;14-13-.

What are the key properties of 3-(2-acetyl-5-methylphenyl)-2-methylimino-1,3-thiazolidin-4-one;N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]methanethioamide?

3-(2-acetyl-5-methylphenyl)-2-methylimino-1,3-thiazolidin-4-one;N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]methanethioamide has a molecular weight of 653.71 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-acetyl-5-methylphenyl)-2-methylimino-1,3-thiazolidin-4-one;N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]methanethioamide is sourced from PubChem (CID 142320674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).