4-[(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

C30H21N5O9S — CID 126194466

About 4-[(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

4-[(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 126194466) has the molecular formula C30H21N5O9S and a molecular weight of 627.59 g/mol. Its IUPAC name is 4-[(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• PubChem CID: 126194466
• Molecular Formula: C30H21N5O9S
• Molecular Weight: 627.59 g/mol
• Exact Mass: 627.11
• IUPAC Name: 4-[(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• SMILES: Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C30H21N5O9S/c1-16-13-19(14-24-27(36)31-30(45)33(28(24)37)21-5-3-18(4-6-21)29(38)39)17(2)32(16)20-7-10-23(11-8-20)44-26-12-9-22(34(40)41)15-25(26)35(42)43/h3-15H,1-2H3,(H,38,39)(H,31,36,45)/b24-14+
• InChIKey: BVMVEYZUAIJTIC-ZVHZXABRSA-N
• XLogP: 5.23
• TPSA: 187.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 4-[(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The IUPAC name of 4-[(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 126194466) is 4-[(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

What is the SMILES notation for 4-[(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The canonical SMILES for 4-[(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.

What is the InChIKey of 4-[(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The InChIKey is BVMVEYZUAIJTIC-ZVHZXABRSA-N. The full InChI is InChI=1S/C30H21N5O9S/c1-16-13-19(14-24-27(36)31-30(45)33(28(24)37)21-5-3-18(4-6-21)29(38)39)17(2)32(16)20-7-10-23(11-8-20)44-26-12-9-22(34(40)41)15-25(26)35(42)43/h3-15H,1-2H3,(H,38,39)(H,31,36,45)/b24-14+.

What are the key properties of 4-[(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

4-[(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 627.59 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 126194466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).