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

C13H8I2N2O5S — CID 46497583

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

2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid (PubChem CID 46497583) has the molecular formula C13H8I2N2O5S and a molecular weight of 558.09 g/mol. Its IUPAC name is 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid
• PubChem CID: 46497583
• Molecular Formula: C13H8I2N2O5S
• Molecular Weight: 558.09 g/mol
• Exact Mass: 557.82
• IUPAC Name: 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid
• SMILES: O=C(O)COc1c(I)cc(C=C2C(=O)NC(=S)NC2=O)cc1I
• InChI: InChI=1S/C13H8I2N2O5S/c14-7-2-5(3-8(15)10(7)22-4-9(18)19)1-6-11(20)16-13(23)17-12(6)21/h1-3H,4H2,(H,18,19)(H2,16,17,20,21,23)
• InChIKey: BBVCFMCRZPNBRG-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.09
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
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 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid?

The IUPAC name of 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid (CID 46497583) is 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid is O=C(O)COc1c(I)cc(C=C2C(=O)NC(=S)NC2=O)cc1I.

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

The InChIKey is BBVCFMCRZPNBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8I2N2O5S/c14-7-2-5(3-8(15)10(7)22-4-9(18)19)1-6-11(20)16-13(23)17-12(6)21/h1-3H,4H2,(H,18,19)(H2,16,17,20,21,23).

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

2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid has a molecular weight of 558.09 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid is sourced from PubChem (CID 46497583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).