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

C19H17N2O4S- — CID 7364284

IUPAC3-[5-[(Z)-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
SMILESCCN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)N(CC)C1=S
InChIInChI=1S/C19H18N2O4S/c1-3-20-15(17(22)21(4-2)19(20)26)11-14-8-9-16(25-14)12-6-5-7-13(10-12)18(23)24/h5-11H,3-4H2,1-2H3,(H,23,24)/p-1/b15-11-
InChIKeyZKYQMMPDUISYSM-PTNGSMBKSA-M
MW369.42 g/mol
LogP2.12
Rot. Bonds5

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

3-[5-[(Z)-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 7364284) has the molecular formula C19H17N2O4S- and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[5-[(Z)-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name3-[5-[(Z)-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
PubChem CID7364284
Molecular FormulaC19H17N2O4S-
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name3-[5-[(Z)-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
SMILESCCN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)N(CC)C1=S
InChIInChI=1S/C19H18N2O4S/c1-3-20-15(17(22)21(4-2)19(20)26)11-14-8-9-16(25-14)12-6-5-7-13(10-12)18(23)24/h5-11H,3-4H2,1-2H3,(H,23,24)/p-1/b15-11-
InChIKeyZKYQMMPDUISYSM-PTNGSMBKSA-M
XLogP2.12
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1227038
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-diethyl-2-sulfanylideneimidazolidin-4-one
CID 1334526
3-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 7321399
3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid
CID 126123771
2-chloro-5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 2286960
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one
CID 45381458
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one
CID 75114361
ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50886842
3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
CID 7453038
ethyl 3-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 3390241
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 957263

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of 3-[5-[(Z)-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate (CID 7364284) is 3-[5-[(Z)-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for 3-[5-[(Z)-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for 3-[5-[(Z)-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate is CCN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)N(CC)C1=S.
What is the InChIKey of 3-[5-[(Z)-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is ZKYQMMPDUISYSM-PTNGSMBKSA-M. The full InChI is InChI=1S/C19H18N2O4S/c1-3-20-15(17(22)21(4-2)19(20)26)11-14-8-9-16(25-14)12-6-5-7-13(10-12)18(23)24/h5-11H,3-4H2,1-2H3,(H,23,24)/p-1/b15-11-.
What are the key properties of 3-[5-[(Z)-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
3-[5-[(Z)-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 369.42 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 7364284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).