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

C15H13IN2O6S — CID 1292033

IUPAC2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
SMILESCCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(=O)O
InChIInChI=1S/C15H13IN2O6S/c1-2-23-10-5-7(4-9(16)12(10)24-6-11(19)20)3-8-13(21)17-15(25)18-14(8)22/h3-5H,2,6H2,1H3,(H,19,20)(H2,17,18,21,22,25)
InChIKeyKTBPVBCRSZTNRV-UHFFFAOYSA-N
MW476.25 g/mol
LogP1.07
Rot. Bonds6

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

2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid (PubChem CID 1292033) has the molecular formula C15H13IN2O6S and a molecular weight of 476.25 g/mol. Its IUPAC name is 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
PubChem CID1292033
Molecular FormulaC15H13IN2O6S
Molecular Weight476.25 g/mol
Exact Mass475.95
IUPAC Name2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
SMILESCCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(=O)O
InChIInChI=1S/C15H13IN2O6S/c1-2-23-10-5-7(4-9(16)12(10)24-6-11(19)20)3-8-13(21)17-15(25)18-14(8)22/h3-5H,2,6H2,1H3,(H,19,20)(H2,17,18,21,22,25)
InChIKeyKTBPVBCRSZTNRV-UHFFFAOYSA-N
XLogP1.07
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.25
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid
CID 46497583
2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-iodophenoxy]acetic acid
CID 126388795
N-(3-chloro-4-methylphenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide
CID 126272692
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126413184
2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126147428
2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126050648
2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide
CID 2164868
N-(4-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126233397
5-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 19579529
N-(2,3-dimethylphenyl)-2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126266811
[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate
CID 1295957
2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126247576

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid?
The IUPAC name of 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid (CID 1292033) is 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid?
The canonical SMILES for 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid is CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid?
The InChIKey is KTBPVBCRSZTNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O6S/c1-2-23-10-5-7(4-9(16)12(10)24-6-11(19)20)3-8-13(21)17-15(25)18-14(8)22/h3-5H,2,6H2,1H3,(H,19,20)(H2,17,18,21,22,25).
What are the key properties of 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid?
2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid has a molecular weight of 476.25 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-ethoxy-6-iodophenoxy]acetic acid is sourced from PubChem (CID 1292033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).