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

C25H14Cl2I2N2O5S — CID 126007620

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

4-[[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid (PubChem CID 126007620) has the molecular formula C25H14Cl2I2N2O5S and a molecular weight of 779.18 g/mol. Its IUPAC name is 4-[[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
• PubChem CID: 126007620
• Molecular Formula: C25H14Cl2I2N2O5S
• Molecular Weight: 779.18 g/mol
• Exact Mass: 777.81
• IUPAC Name: 4-[[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
• SMILES: O=C1NC(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1
• InChI: InChI=1S/C25H14Cl2I2N2O5S/c26-17-6-5-15(10-18(17)27)31-23(33)16(22(32)30-25(31)37)7-13-8-19(28)21(20(29)9-13)36-11-12-1-3-14(4-2-12)24(34)35/h1-10H,11H2,(H,34,35)(H,30,32,37)/b16-7+
• InChIKey: OKOMVMVOQWSLKT-FRKPEAEDSA-N
• XLogP: 6.31
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.18
LogP ≤ 5	6.31
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': 'iodine', '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-[[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid (CID 126007620) is 4-[[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid is O=C1NC(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1.

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

The InChIKey is OKOMVMVOQWSLKT-FRKPEAEDSA-N. The full InChI is InChI=1S/C25H14Cl2I2N2O5S/c26-17-6-5-15(10-18(17)27)31-23(33)16(22(32)30-25(31)37)7-13-8-19(28)21(20(29)9-13)36-11-12-1-3-14(4-2-12)24(34)35/h1-10H,11H2,(H,34,35)(H,30,32,37)/b16-7+.

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

4-[[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid has a molecular weight of 779.18 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126007620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).