(5E)-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione

C23H15ClF3N3O2S — CID 126104995

About (5E)-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione

(5E)-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione (PubChem CID 126104995) has the molecular formula C23H15ClF3N3O2S and a molecular weight of 489.91 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione
• PubChem CID: 126104995
• Molecular Formula: C23H15ClF3N3O2S
• Molecular Weight: 489.91 g/mol
• Exact Mass: 489.05
• IUPAC Name: (5E)-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione
• SMILES: Cc1c(Cl)cccc1N1C(=O)/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)C(=O)NC1=S
• InChI: InChI=1S/C23H15ClF3N3O2S/c1-13-18(24)8-3-9-19(13)30-21(32)17(20(31)28-22(30)33)12-16-7-4-10-29(16)15-6-2-5-14(11-15)23(25,26)27/h2-12H,1H3,(H,28,31,33)/b17-12+
• InChIKey: QZZOVCXNMSXPQF-SFQUDFHCSA-N
• XLogP: 5.29
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.91
LogP ≤ 5	5.29
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 (5E)-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione (CID 126104995) is (5E)-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione is Cc1c(Cl)cccc1N1C(=O)/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)C(=O)NC1=S.

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

The InChIKey is QZZOVCXNMSXPQF-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H15ClF3N3O2S/c1-13-18(24)8-3-9-19(13)30-21(32)17(20(31)28-22(30)33)12-16-7-4-10-29(16)15-6-2-5-14(11-15)23(25,26)27/h2-12H,1H3,(H,28,31,33)/b17-12+.

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

(5E)-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 489.91 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126104995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).