(5Z)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione

C34H22F3N3O2S — CID 126241979

About (5Z)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione

(5Z)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 126241979) has the molecular formula C34H22F3N3O2S and a molecular weight of 593.63 g/mol. Its IUPAC name is (5Z)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
• PubChem CID: 126241979
• Molecular Formula: C34H22F3N3O2S
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.14
• IUPAC Name: (5Z)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1
• InChI: InChI=1S/C34H22F3N3O2S/c35-34(36,37)25-15-10-18-27(21-25)40-32(42)28(31(41)38-33(40)43)19-24-20-29(22-11-4-1-5-12-22)39(26-16-8-3-9-17-26)30(24)23-13-6-2-7-14-23/h1-21H,(H,38,41,43)/b28-19-
• InChIKey: BPVSQNGNQGGVQL-USHMODERSA-N
• XLogP: 7.66
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione (CID 126241979) is (5Z)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5Z)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione?

The canonical SMILES for (5Z)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1.

What is the InChIKey of (5Z)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione?

The InChIKey is BPVSQNGNQGGVQL-USHMODERSA-N. The full InChI is InChI=1S/C34H22F3N3O2S/c35-34(36,37)25-15-10-18-27(21-25)40-32(42)28(31(41)38-33(40)43)19-24-20-29(22-11-4-1-5-12-22)39(26-16-8-3-9-17-26)30(24)23-13-6-2-7-14-23/h1-21H,(H,38,41,43)/b28-19-.

What are the key properties of (5Z)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione?

(5Z)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 593.63 g/mol, XLogP of 7.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126241979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).