3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid

C11H8N2O3S — CID 698597

IUPAC3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid
SMILESO=C1NC(=S)N/C1=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C11H8N2O3S/c14-9-8(12-11(17)13-9)5-6-2-1-3-7(4-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14,17)/b8-5+
InChIKeyJFMLUIXJILKSSI-VMPITWQZSA-N
MW248.26 g/mol
LogP0.73
Rot. Bonds2

About 3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid

3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid (PubChem CID 698597) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid
PubChem CID698597
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid
SMILESO=C1NC(=S)N/C1=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C11H8N2O3S/c14-9-8(12-11(17)13-9)5-6-2-1-3-7(4-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14,17)/b8-5+
InChIKeyJFMLUIXJILKSSI-VMPITWQZSA-N
XLogP0.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

methyl 4-[(E)-(5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]benzoate
CID 781359
4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid
CID 2285221
(E)-3-((5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)benzoic acid
CID 4459674
4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid
CID 1121566
(3-Carboxybenzylidene)hydantoin
CID 85583785
methyl 4-[(Z)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]benzoate
CID 5396078
3-[(4,6-Dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]benzoic acid
CID 50872329
3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid
CID 87785924
3-[5-[(5-Oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid
CID 87785925
4-[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]cyclopenta-1,3-dien-1-yl]benzoic acid
CID 144111503
3-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid
CID 698599
Methyl 4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
CID 707047

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid?
The IUPAC name of 3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid (CID 698597) is 3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid.
What is the SMILES notation for 3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid?
The canonical SMILES for 3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid is O=C1NC(=S)N/C1=C/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid?
The InChIKey is JFMLUIXJILKSSI-VMPITWQZSA-N. The full InChI is InChI=1S/C11H8N2O3S/c14-9-8(12-11(17)13-9)5-6-2-1-3-7(4-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14,17)/b8-5+.
What are the key properties of 3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid?
3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid has a molecular weight of 248.26 g/mol, XLogP of 0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid is sourced from PubChem (CID 698597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).