2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid

C13H12N2O4S — CID 5396079

IUPAC2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)NC1=S
InChIInChI=1S/C13H12N2O4S/c1-15-12(18)10(14-13(15)20)6-8-2-4-9(5-3-8)19-7-11(16)17/h2-6H,7H2,1H3,(H,14,20)(H,16,17)/b10-6-
InChIKeyQFCBOFBPTGGCBO-POHAHGRESA-N
MW292.32 g/mol
LogP0.84
Rot. Bonds4

About 2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid

2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid (PubChem CID 5396079) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
PubChem CID5396079
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)NC1=S
InChIInChI=1S/C13H12N2O4S/c1-15-12(18)10(14-13(15)20)6-8-2-4-9(5-3-8)19-7-11(16)17/h2-6H,7H2,1H3,(H,14,20)(H,16,17)/b10-6-
InChIKeyQFCBOFBPTGGCBO-POHAHGRESA-N
XLogP0.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 3411571
(5Z)-3-methyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 839830
(5E)-5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 17125804
methyl 2-[4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 4280346
2-[4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 19630520
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 2904109
2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 21214144
(5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one
CID 19287895
2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 126202027
methyl 2-[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126083422
(5E)-5-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19287930
5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 4167282

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid (CID 5396079) is 2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid is CN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)NC1=S.
What is the InChIKey of 2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is QFCBOFBPTGGCBO-POHAHGRESA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-15-12(18)10(14-13(15)20)6-8-2-4-9(5-3-8)19-7-11(16)17/h2-6H,7H2,1H3,(H,14,20)(H,16,17)/b10-6-.
What are the key properties of 2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 292.32 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 5396079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).