(5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C18H14N2O3S — CID 98525614

IUPAC(5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESC#CCOc1ccc(/C=C2\NC(=S)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C18H14N2O3S/c1-2-9-22-14-7-5-13(6-8-14)11-16-17(21)20(18(24)19-16)12-15-4-3-10-23-15/h1,3-8,10-11H,9,12H2,(H,19,24)/b16-11-
InChIKeyOLQZDTHXQJTOIE-WJDWOHSUSA-N
MW338.39 g/mol
LogP2.55
Rot. Bonds5

About (5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 98525614) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is (5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID98525614
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name(5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESC#CCOc1ccc(/C=C2\NC(=S)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C18H14N2O3S/c1-2-9-22-14-7-5-13(6-8-14)11-16-17(21)20(18(24)19-16)12-15-4-3-10-23-15/h1,3-8,10-11H,9,12H2,(H,19,24)/b16-11-
InChIKeyOLQZDTHXQJTOIE-WJDWOHSUSA-N
XLogP2.55
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.55
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-ylmethyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4775792
(5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548311
3-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4775983
(5Z)-3-(furan-2-ylmethyl)-5-(furan-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 26493283
(5Z)-5-[(2-ethoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 9039578
methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6174863
2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate
CID 7457874
(5E)-5-[[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548182
(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548303
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136310
(5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548286
(5E)-3-(furan-2-ylmethyl)-2-sulfanylidene-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]imidazolidin-4-one
CID 47077501

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 98525614) is (5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is C#CCOc1ccc(/C=C2\NC(=S)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of (5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OLQZDTHXQJTOIE-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-2-9-22-14-7-5-13(6-8-14)11-16-17(21)20(18(24)19-16)12-15-4-3-10-23-15/h1,3-8,10-11H,9,12H2,(H,19,24)/b16-11-.
What are the key properties of (5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 338.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 98525614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).