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

C19H18N2O4S — CID 50872622

IUPACbutyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)cc1
InChIInChI=1S/C19H18N2O4S/c1-2-3-10-24-18(23)13-6-4-12(5-7-13)16-9-8-14(25-16)11-15-17(22)21-19(26)20-15/h4-9,11H,2-3,10H2,1H3,(H2,20,21,22,26)/b15-11+
InChIKeyGWQACDWVMKLANF-RVDMUPIBSA-N
MW370.43 g/mol
LogP3.25
Rot. Bonds6

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

butyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 50872622) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is butyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
PubChem CID50872622
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Namebutyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)cc1
InChIInChI=1S/C19H18N2O4S/c1-2-3-10-24-18(23)13-6-4-12(5-7-13)16-9-8-14(25-16)11-15-17(22)21-19(26)20-15/h4-9,11H,2-3,10H2,1H3,(H2,20,21,22,26)/b15-11+
InChIKeyGWQACDWVMKLANF-RVDMUPIBSA-N
XLogP3.25
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 2-chloro-5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 6526336
butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 50873659
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4645843
methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 87194649
butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 124650608
butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
CID 126069321
butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 3475419
butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746
butyl 4-[5-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126340950
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390
decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6238287
ethyl 4-[5-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1359879

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of butyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate (CID 50872622) is butyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for butyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for butyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate is CCCCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)cc1.
What is the InChIKey of butyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is GWQACDWVMKLANF-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-2-3-10-24-18(23)13-6-4-12(5-7-13)16-9-8-14(25-16)11-15-17(22)21-19(26)20-15/h4-9,11H,2-3,10H2,1H3,(H2,20,21,22,26)/b15-11+.
What are the key properties of butyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
butyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 370.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50872622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).