(2Z)-3-(4-methoxy-2-methylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one

C28H23F3N6O3S — CID 88853916

About (2Z)-3-(4-methoxy-2-methylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one

(2Z)-3-(4-methoxy-2-methylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one (PubChem CID 88853916) has the molecular formula C28H23F3N6O3S and a molecular weight of 580.59 g/mol. Its IUPAC name is (2Z)-3-(4-methoxy-2-methylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one.

Molecular Properties

• Compound Name: (2Z)-3-(4-methoxy-2-methylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one
• PubChem CID: 88853916
• Molecular Formula: C28H23F3N6O3S
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.15
• IUPAC Name: (2Z)-3-(4-methoxy-2-methylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one
• SMILES: COc1ccc(N2C(=O)CCS/C2=N\N=C\c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C28H23F3N6O3S/c1-18-15-23(39-2)11-12-24(18)37-25(38)13-14-41-27(37)34-33-16-19-3-5-20(6-4-19)26-32-17-36(35-26)21-7-9-22(10-8-21)40-28(29,30)31/h3-12,15-17H,13-14H2,1-2H3/b33-16+,34-27-
• InChIKey: LJYJVRIJZDQUQW-BNXCIZSKSA-N
• XLogP: 6.01
• TPSA: 94.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(4-methoxy-2-methylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one?

The IUPAC name of (2Z)-3-(4-methoxy-2-methylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one (CID 88853916) is (2Z)-3-(4-methoxy-2-methylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one.

What is the SMILES notation for (2Z)-3-(4-methoxy-2-methylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one?

The canonical SMILES for (2Z)-3-(4-methoxy-2-methylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one is COc1ccc(N2C(=O)CCS/C2=N\N=C\c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

What is the InChIKey of (2Z)-3-(4-methoxy-2-methylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one?

The InChIKey is LJYJVRIJZDQUQW-BNXCIZSKSA-N. The full InChI is InChI=1S/C28H23F3N6O3S/c1-18-15-23(39-2)11-12-24(18)37-25(38)13-14-41-27(37)34-33-16-19-3-5-20(6-4-19)26-32-17-36(35-26)21-7-9-22(10-8-21)40-28(29,30)31/h3-12,15-17H,13-14H2,1-2H3/b33-16+,34-27-.

What are the key properties of (2Z)-3-(4-methoxy-2-methylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one?

(2Z)-3-(4-methoxy-2-methylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one has a molecular weight of 580.59 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-(4-methoxy-2-methylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one is sourced from PubChem (CID 88853916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).