4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

C25H21N3O4S — CID 126227700

About 4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126227700) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
• PubChem CID: 126227700
• Molecular Formula: C25H21N3O4S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.13
• IUPAC Name: 4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
• SMILES: Cc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)C(=O)NC1=S
• InChI: InChI=1S/C25H21N3O4S/c1-14-6-4-5-7-21(14)28-23(30)20(22(29)26-25(28)33)13-18-12-15(2)27(16(18)3)19-10-8-17(9-11-19)24(31)32/h4-13H,1-3H3,(H,31,32)(H,26,29,33)/b20-13+
• InChIKey: REGLGZPLELALED-DEDYPNTBSA-N
• XLogP: 3.93
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 126227700) is 4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

The canonical SMILES for 4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is Cc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)C(=O)NC1=S.

What is the InChIKey of 4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

The InChIKey is REGLGZPLELALED-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-14-6-4-5-7-21(14)28-23(30)20(22(29)26-25(28)33)13-18-12-15(2)27(16(18)3)19-10-8-17(9-11-19)24(31)32/h4-13H,1-3H3,(H,31,32)(H,26,29,33)/b20-13+.

What are the key properties of 4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 459.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126227700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).