methyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate

C15H12N2O4S — CID 90178873

IUPACmethyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C3NC(=S)NC3=O)o2)c1
InChIInChI=1S/C15H12N2O4S/c1-20-14(19)9-4-2-3-8(7-9)10-5-6-11(21-10)12-13(18)17-15(22)16-12/h2-7,12H,1H3,(H2,16,17,18,22)
InChIKeyFSOHKJMXZTURGL-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.78
Rot. Bonds3

About methyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate

methyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate (PubChem CID 90178873) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate
PubChem CID90178873
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Namemethyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C3NC(=S)NC3=O)o2)c1
InChIInChI=1S/C15H12N2O4S/c1-20-14(19)9-4-2-3-8(7-9)10-5-6-11(21-10)12-13(18)17-15(22)16-12/h2-7,12H,1H3,(H2,16,17,18,22)
InChIKeyFSOHKJMXZTURGL-UHFFFAOYSA-N
XLogP1.78
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 87194649
2-sulfanylidene-5-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]imidazolidin-4-one
CID 90178863
2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652183
(E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid
CID 17274123
methyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1105691
methyl (4S)-4-[5-(4-cyanophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1446143
methyl (4R)-4-[5-(4-cyanophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1446146
methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126396802
methyl 3-[5-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 100610501
methyl 3-[5-[3-(5-chloro-2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133224103
ethyl (4S)-4-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651673
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate?
The IUPAC name of methyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate (CID 90178873) is methyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(C3NC(=S)NC3=O)o2)c1.
What is the InChIKey of methyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate?
The InChIKey is FSOHKJMXZTURGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-20-14(19)9-4-2-3-8(7-9)10-5-6-11(21-10)12-13(18)17-15(22)16-12/h2-7,12H,1H3,(H2,16,17,18,22).
What are the key properties of methyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate?
methyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate has a molecular weight of 316.34 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate is sourced from PubChem (CID 90178873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).