4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid

C19H18N2O4S — CID 1227038

IUPAC4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCCN1C(=O)C(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)N(CC)C1=S
InChIInChI=1S/C19H18N2O4S/c1-3-20-15(17(22)21(4-2)19(20)26)11-14-9-10-16(25-14)12-5-7-13(8-6-12)18(23)24/h5-11H,3-4H2,1-2H3,(H,23,24)
InChIKeyOSJQXYSMNKJPCW-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.45
Rot. Bonds5

About 4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid

4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 1227038) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID1227038
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCCN1C(=O)C(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)N(CC)C1=S
InChIInChI=1S/C19H18N2O4S/c1-3-20-15(17(22)21(4-2)19(20)26)11-14-9-10-16(25-14)12-5-7-13(8-6-12)18(23)24/h5-11H,3-4H2,1-2H3,(H,23,24)
InChIKeyOSJQXYSMNKJPCW-UHFFFAOYSA-N
XLogP3.45
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
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

1,3-diethyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 71966954
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-diethyl-2-sulfanylideneimidazolidin-4-one
CID 1334526
3-[5-[(Z)-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 7364284
4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126130199
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390
4-[5-[(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 146482864
4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 11719044
4-[5-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126130704
4-[(4E)-4-[[5-(2-ethyl-1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1265935
4-[5-[(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 171132211
4-[5-[[3-[(3,4-dimethylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135187285
methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1209303

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid (CID 1227038) is 4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid is CCN1C(=O)C(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)N(CC)C1=S.
What is the InChIKey of 4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is OSJQXYSMNKJPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-3-20-15(17(22)21(4-2)19(20)26)11-14-9-10-16(25-14)12-5-7-13(8-6-12)18(23)24/h5-11H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 370.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1227038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).