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

C11H8N2O3S — CID 698599

IUPAC3-[(Z)-(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-YVMONPNESA-N
MW248.26 g/mol
LogP0.73
Rot. Bonds2

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

3-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid (PubChem CID 698599) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid
PubChem CID698599
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name3-[(Z)-(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-YVMONPNESA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid?
The IUPAC name of 3-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid (CID 698599) is 3-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid?
The canonical SMILES for 3-[(Z)-(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-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid?
The InChIKey is JFMLUIXJILKSSI-YVMONPNESA-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-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid?
3-[(Z)-(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-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid is sourced from PubChem (CID 698599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).