2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate

C12H9N2O4S- — CID 3617867

IUPAC2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1C=C1NC(=S)NC1=O
InChIInChI=1S/C12H10N2O4S/c15-10(16)6-18-9-4-2-1-3-7(9)5-8-11(17)14-12(19)13-8/h1-5H,6H2,(H,15,16)(H2,13,14,17,19)/p-1
InChIKeyKKYDQVAGMODEPF-UHFFFAOYSA-M
MW277.28 g/mol
LogP-0.84
Rot. Bonds4

About 2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate

2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate (PubChem CID 3617867) has the molecular formula C12H9N2O4S- and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
PubChem CID3617867
Molecular FormulaC12H9N2O4S-
Molecular Weight277.28 g/mol
Exact Mass277.03
IUPAC Name2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1C=C1NC(=S)NC1=O
InChIInChI=1S/C12H10N2O4S/c15-10(16)6-18-9-4-2-1-3-7(9)5-8-11(17)14-12(19)13-8/h1-5H,6H2,(H,15,16)(H2,13,14,17,19)/p-1
InChIKeyKKYDQVAGMODEPF-UHFFFAOYSA-M
XLogP-0.84
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[2-[2-[2-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 99902487
(5E)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 696463
methyl 4-[[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate
CID 3407944
(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5290400
4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 6959250
(5E)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5463400
5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2907307
2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 6996879
(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6023343
2-[2-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2179558
5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2267465
2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135627102

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The IUPAC name of 2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate (CID 3617867) is 2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate is O=C([O-])COc1ccccc1C=C1NC(=S)NC1=O.
What is the InChIKey of 2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The InChIKey is KKYDQVAGMODEPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N2O4S/c15-10(16)6-18-9-4-2-1-3-7(9)5-8-11(17)14-12(19)13-8/h1-5H,6H2,(H,15,16)(H2,13,14,17,19)/p-1.
What are the key properties of 2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate?
2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate has a molecular weight of 277.28 g/mol, XLogP of -0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 3617867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).