(5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C21H23N3O4S — CID 19548311

IUPAC(5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(OCCN3CCOCC3)cc2)NC(=S)N1Cc1ccco1
InChIInChI=1S/C21H23N3O4S/c25-20-19(22-21(29)24(20)15-18-2-1-10-27-18)14-16-3-5-17(6-4-16)28-13-9-23-7-11-26-12-8-23/h1-6,10,14H,7-9,11-13,15H2,(H,22,29)/b19-14+
InChIKeyKIXGYBPAVYMCPL-XMHGGMMESA-N
MW413.50 g/mol
LogP2.25
Rot. Bonds7

About (5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548311) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19548311
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(OCCN3CCOCC3)cc2)NC(=S)N1Cc1ccco1
InChIInChI=1S/C21H23N3O4S/c25-20-19(22-21(29)24(20)15-18-2-1-10-27-18)14-16-3-5-17(6-4-16)28-13-9-23-7-11-26-12-8-23/h1-6,10,14H,7-9,11-13,15H2,(H,22,29)/b19-14+
InChIKeyKIXGYBPAVYMCPL-XMHGGMMESA-N
XLogP2.25
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 98525614
3-(furan-2-ylmethyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4775792
(5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546503
3-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4775983
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548987
(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
(2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one
CID 71518525
4-(2-morpholin-4-ylethoxy)benzaldehyde;hydrochloride
CID 23117912
(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548303
5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 4167282
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 5369167

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19548311) is (5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C\c2ccc(OCCN3CCOCC3)cc2)NC(=S)N1Cc1ccco1.
What is the InChIKey of (5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KIXGYBPAVYMCPL-XMHGGMMESA-N. The full InChI is InChI=1S/C21H23N3O4S/c25-20-19(22-21(29)24(20)15-18-2-1-10-27-18)14-16-3-5-17(6-4-16)28-13-9-23-7-11-26-12-8-23/h1-6,10,14H,7-9,11-13,15H2,(H,22,29)/b19-14+.
What are the key properties of (5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 413.50 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).