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

C16H12N2O4S — CID 87194649

IUPACmethyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=C3\NC(=S)NC3=O)o2)c1
InChIInChI=1S/C16H12N2O4S/c1-21-15(20)10-4-2-3-9(7-10)13-6-5-11(22-13)8-12-14(19)18-16(23)17-12/h2-8H,1H3,(H2,17,18,19,23)/b12-8-
InChIKeyGYPLABNRKNGWHR-WQLSENKSSA-N
MW328.35 g/mol
LogP2.08
Rot. Bonds3

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

methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 87194649) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
PubChem CID87194649
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Namemethyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=C3\NC(=S)NC3=O)o2)c1
InChIInChI=1S/C16H12N2O4S/c1-21-15(20)10-4-2-3-9(7-10)13-6-5-11(22-13)8-12-14(19)18-16(23)17-12/h2-8H,1H3,(H2,17,18,19,23)/b12-8-
InChIKeyGYPLABNRKNGWHR-WQLSENKSSA-N
XLogP2.08
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126396802
2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one
CID 4108905
5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73389363
ethyl 2-chloro-5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 6526336
methyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate
CID 90178873
butyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 50872622
(E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid
CID 17274123
(5E)-5-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6114447
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4645843
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875
5-[[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4597804
5-[[5-(3-aminophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73389287

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate (CID 87194649) is methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(/C=C3\NC(=S)NC3=O)o2)c1.
What is the InChIKey of methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is GYPLABNRKNGWHR-WQLSENKSSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-21-15(20)10-4-2-3-9(7-10)13-6-5-11(22-13)8-12-14(19)18-16(23)17-12/h2-8H,1H3,(H2,17,18,19,23)/b12-8-.
What are the key properties of methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 328.35 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 87194649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).