(5E)-1-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H20ClN5O5S — CID 126246048

About (5E)-1-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126246048) has the molecular formula C28H20ClN5O5S and a molecular weight of 574.02 g/mol. Its IUPAC name is (5E)-1-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126246048
• Molecular Formula: C28H20ClN5O5S
• Molecular Weight: 574.02 g/mol
• Exact Mass: 573.09
• IUPAC Name: (5E)-1-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
• InChI: InChI=1S/C28H20ClN5O5S/c1-16-13-18(14-22-26(35)31-28(40)33(27(22)36)24-6-4-3-5-23(24)29)17(2)32(16)19-7-10-21(11-8-19)39-25-12-9-20(15-30-25)34(37)38/h3-15H,1-2H3,(H,31,35,40)/b22-14+
• InChIKey: RDHUUSMXLLYVNO-HYARGMPZSA-N
• XLogP: 5.67
• TPSA: 119.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.02
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126246048) is (5E)-1-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-1-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-1-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1.

What is the InChIKey of (5E)-1-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is RDHUUSMXLLYVNO-HYARGMPZSA-N. The full InChI is InChI=1S/C28H20ClN5O5S/c1-16-13-18(14-22-26(35)31-28(40)33(27(22)36)24-6-4-3-5-23(24)29)17(2)32(16)19-7-10-21(11-8-19)39-25-12-9-20(15-30-25)34(37)38/h3-15H,1-2H3,(H,31,35,40)/b22-14+.

What are the key properties of (5E)-1-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-1-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 574.02 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126246048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).