methyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate

C20H13FI2N2O5S — CID 124601411

IUPACmethyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I
InChIInChI=1S/C20H13FI2N2O5S/c1-29-16(26)9-30-17-13(22)7-10(8-14(17)23)6-11-18(27)24-20(31)25(19(11)28)15-5-3-2-4-12(15)21/h2-8H,9H2,1H3,(H,24,27,31)/b11-6+
InChIKeyUSLFDVWWOIHDBE-IZZDOVSWSA-N
MW666.21 g/mol
LogP3.42
Rot. Bonds5

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

methyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate (PubChem CID 124601411) has the molecular formula C20H13FI2N2O5S and a molecular weight of 666.21 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate
PubChem CID124601411
Molecular FormulaC20H13FI2N2O5S
Molecular Weight666.21 g/mol
Exact Mass665.86
IUPAC Namemethyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I
InChIInChI=1S/C20H13FI2N2O5S/c1-29-16(26)9-30-17-13(22)7-10(8-14(17)23)6-11-18(27)24-20(31)25(19(11)28)15-5-3-2-4-12(15)21/h2-8H,9H2,1H3,(H,24,27,31)/b11-6+
InChIKeyUSLFDVWWOIHDBE-IZZDOVSWSA-N
XLogP3.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.21
LogP ≤ 53.42
H-Bond Donors ≤ 51
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'}

Analyze methyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 124532768
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532917
4-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 124601406
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124601339
(5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532775
(5E)-1-(2-fluorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532839
(5E)-5-[[3-bromo-5-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124601370
methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
CID 5009961
(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124601404
(5E)-1-(2-fluorophenyl)-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532842
2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1385940
(5E)-1-(2-fluorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532795

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate (CID 124601411) is methyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate is COC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I.
What is the InChIKey of methyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate?
The InChIKey is USLFDVWWOIHDBE-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H13FI2N2O5S/c1-29-16(26)9-30-17-13(22)7-10(8-14(17)23)6-11-18(27)24-20(31)25(19(11)28)15-5-3-2-4-12(15)21/h2-8H,9H2,1H3,(H,24,27,31)/b11-6+.
What are the key properties of methyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate?
methyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate has a molecular weight of 666.21 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate is sourced from PubChem (CID 124601411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).