methyl 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate

C12H10N2O3S — CID 781359

IUPACmethyl 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/NC(=S)NC2=O)cc1
InChIInChI=1S/C12H10N2O3S/c1-17-11(16)8-4-2-7(3-5-8)6-9-10(15)14-12(18)13-9/h2-6H,1H3,(H2,13,14,15,18)/b9-6+
InChIKeyUTJPDMSFFBJCJB-RMKNXTFCSA-N
MW262.29 g/mol
LogP0.82
Rot. Bonds2

About methyl 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate

methyl 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate (PubChem CID 781359) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is methyl 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
PubChem CID781359
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Namemethyl 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/NC(=S)NC2=O)cc1
InChIInChI=1S/C12H10N2O3S/c1-17-11(16)8-4-2-7(3-5-8)6-9-10(15)14-12(18)13-9/h2-6H,1H3,(H2,13,14,15,18)/b9-6+
InChIKeyUTJPDMSFFBJCJB-RMKNXTFCSA-N
XLogP0.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.82
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

(5E)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53259665
methyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate
CID 53261654
(5E)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 57403120
methyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate
CID 166627993
methyl 4-[(Z)-(4-oxo-2-sulfanyl-1,3-thiazol-5(4H)-ylidene)methyl]benzoate
CID 1204564
4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid
CID 2285221
(5E)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 57401365
Methyl 4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}benzoate
CID 697097
(E)-3-((5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)benzoic acid
CID 4459674
(e,z)-5-[4-(1-Oxo-1,3-dihydro-2-benzofuran-5-yl)benzylidene]-2-thioxo-4-imidazolidinone
CID 88939384
4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]benzoic acid
CID 1121566
3-[(5-Oxo-2-thioxo-4-imidazolidinylidene)methyl]benzoic acid
CID 698597

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate (CID 781359) is methyl 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2/NC(=S)NC2=O)cc1.
What is the InChIKey of methyl 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate?
The InChIKey is UTJPDMSFFBJCJB-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-17-11(16)8-4-2-7(3-5-8)6-9-10(15)14-12(18)13-9/h2-6H,1H3,(H2,13,14,15,18)/b9-6+.
What are the key properties of methyl 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate?
methyl 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate has a molecular weight of 262.29 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate is sourced from PubChem (CID 781359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).