[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate

C18H13IN2O6S2 — CID 126081258

IUPAC[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H13IN2O6S2/c1-26-14-9-10(7-12-16(22)20-18(28)21-17(12)23)8-13(19)15(14)27-29(24,25)11-5-3-2-4-6-11/h2-9H,1H3,(H2,20,21,22,23,28)
InChIKeyNUCLOQJZCWNPQZ-UHFFFAOYSA-N
MW544.35 g/mol
LogP1.98
Rot. Bonds5

About [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate

[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate (PubChem CID 126081258) has the molecular formula C18H13IN2O6S2 and a molecular weight of 544.35 g/mol. Its IUPAC name is [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
PubChem CID126081258
Molecular FormulaC18H13IN2O6S2
Molecular Weight544.35 g/mol
Exact Mass543.93
IUPAC Name[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H13IN2O6S2/c1-26-14-9-10(7-12-16(22)20-18(28)21-17(12)23)8-13(19)15(14)27-29(24,25)11-5-3-2-4-6-11/h2-9H,1H3,(H2,20,21,22,23,28)
InChIKeyNUCLOQJZCWNPQZ-UHFFFAOYSA-N
XLogP1.98
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2267364
5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124529919
[2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126224557
[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate
CID 126074697
[2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
CID 126075569
[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate
CID 126070597
5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5097654
[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126082471
[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126214089
[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate
CID 126073027
N-(4-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126233397
[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
CID 137074419

Frequently Asked Questions

What is the IUPAC name of [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate?
The IUPAC name of [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate (CID 126081258) is [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate is COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate?
The InChIKey is NUCLOQJZCWNPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IN2O6S2/c1-26-14-9-10(7-12-16(22)20-18(28)21-17(12)23)8-13(19)15(14)27-29(24,25)11-5-3-2-4-6-11/h2-9H,1H3,(H2,20,21,22,23,28).
What are the key properties of [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate?
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate has a molecular weight of 544.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 126081258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).