(5Z)-3-ethyl-5-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C19H20N2O3S2 — CID 29093026

IUPAC(5Z)-3-ethyl-5-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(OC)c(CSCc3ccco3)c2)NC1=S
InChIInChI=1S/C19H20N2O3S2/c1-3-21-18(22)16(20-19(21)25)10-13-6-7-17(23-2)14(9-13)11-26-12-15-5-4-8-24-15/h4-10H,3,11-12H2,1-2H3,(H,20,25)/b16-10-
InChIKeyHBRCNNSOBBHIDR-YBEGLDIGSA-N
MW388.51 g/mol
LogP3.80
Rot. Bonds7

About (5Z)-3-ethyl-5-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-ethyl-5-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 29093026) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID29093026
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Name(5Z)-3-ethyl-5-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(OC)c(CSCc3ccco3)c2)NC1=S
InChIInChI=1S/C19H20N2O3S2/c1-3-21-18(22)16(20-19(21)25)10-13-6-7-17(23-2)14(9-13)11-26-12-15-5-4-8-24-15/h4-10H,3,11-12H2,1-2H3,(H,20,25)/b16-10-
InChIKeyHBRCNNSOBBHIDR-YBEGLDIGSA-N
XLogP3.80
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
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

(5E)-3-ethyl-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545353
(5Z)-3-ethyl-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5400785
(5E)-5-[[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548182
(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)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545415
(5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545261
(5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545317
(5E)-5-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545315
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 17465390
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5408391
5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 804285
(5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6210687

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 29093026) is (5Z)-3-ethyl-5-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(OC)c(CSCc3ccco3)c2)NC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HBRCNNSOBBHIDR-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-3-21-18(22)16(20-19(21)25)10-13-6-7-17(23-2)14(9-13)11-26-12-15-5-4-8-24-15/h4-10H,3,11-12H2,1-2H3,(H,20,25)/b16-10-.
What are the key properties of (5Z)-3-ethyl-5-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-ethyl-5-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 388.51 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 29093026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).