4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C27H20Cl2N2O5S — CID 46497579

About 4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 46497579) has the molecular formula C27H20Cl2N2O5S and a molecular weight of 555.44 g/mol. Its IUPAC name is 4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 46497579
• Molecular Formula: C27H20Cl2N2O5S
• Molecular Weight: 555.44 g/mol
• Exact Mass: 554.05
• IUPAC Name: 4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)O)cc4)c(Cl)c3)C(=O)NC2=S)cc1
• InChI: InChI=1S/C27H20Cl2N2O5S/c1-2-15-5-9-19(10-6-15)31-25(33)20(24(32)30-27(31)37)11-17-12-21(28)23(22(29)13-17)36-14-16-3-7-18(8-4-16)26(34)35/h3-13H,2,14H2,1H3,(H,34,35)(H,30,32,37)/b20-11+
• InChIKey: HRRLHZQPGNQJLF-RGVLZGJSSA-N
• XLogP: 5.66
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.44
LogP ≤ 5	5.66
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': '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-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 46497579) is 4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)O)cc4)c(Cl)c3)C(=O)NC2=S)cc1.

What is the InChIKey of 4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is HRRLHZQPGNQJLF-RGVLZGJSSA-N. The full InChI is InChI=1S/C27H20Cl2N2O5S/c1-2-15-5-9-19(10-6-15)31-25(33)20(24(32)30-27(31)37)11-17-12-21(28)23(22(29)13-17)36-14-16-3-7-18(8-4-16)26(34)35/h3-13H,2,14H2,1H3,(H,34,35)(H,30,32,37)/b20-11+.

What are the key properties of 4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 555.44 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 46497579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).