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

C19H16N2O4S — CID 5455789

IUPAC4-[[2-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)NC1=S
InChIInChI=1S/C19H16N2O4S/c1-21-17(22)15(20-19(21)26)10-14-4-2-3-5-16(14)25-11-12-6-8-13(9-7-12)18(23)24/h2-10H,11H2,1H3,(H,20,26)(H,23,24)/b15-10-
InChIKeyNYYXJEMFEOJIPF-GDNBJRDFSA-N
MW368.41 g/mol
LogP2.65
Rot. Bonds5

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

4-[[2-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 5455789) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 4-[[2-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID5455789
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name4-[[2-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)NC1=S
InChIInChI=1S/C19H16N2O4S/c1-21-17(22)15(20-19(21)26)10-14-4-2-3-5-16(14)25-11-12-6-8-13(9-7-12)18(23)24/h2-10H,11H2,1H3,(H,20,26)(H,23,24)/b15-10-
InChIKeyNYYXJEMFEOJIPF-GDNBJRDFSA-N
XLogP2.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.65
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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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 5455789) is 4-[[2-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)NC1=S.
What is the InChIKey of 4-[[2-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is NYYXJEMFEOJIPF-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-21-17(22)15(20-19(21)26)10-14-4-2-3-5-16(14)25-11-12-6-8-13(9-7-12)18(23)24/h2-10H,11H2,1H3,(H,20,26)(H,23,24)/b15-10-.
What are the key properties of 4-[[2-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 368.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 5455789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).