(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C20H24N4O3S — CID 19288078

IUPAC(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(CCN2C(=O)/C(=C\c3cnn(C)c3)NC2=S)cc1OCC
InChIInChI=1S/C20H24N4O3S/c1-4-26-17-7-6-14(11-18(17)27-5-2)8-9-24-19(25)16(22-20(24)28)10-15-12-21-23(3)13-15/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,22,28)/b16-10+
InChIKeyWSVCKTBMAIXXRX-MHWRWJLKSA-N
MW400.50 g/mol
LogP2.52
Rot. Bonds8

About (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19288078) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19288078
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(CCN2C(=O)/C(=C\c3cnn(C)c3)NC2=S)cc1OCC
InChIInChI=1S/C20H24N4O3S/c1-4-26-17-7-6-14(11-18(17)27-5-2)8-9-24-19(25)16(22-20(24)28)10-15-12-21-23(3)13-15/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,22,28)/b16-10+
InChIKeyWSVCKTBMAIXXRX-MHWRWJLKSA-N
XLogP2.52
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.52
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

(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 135770958
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 19288138
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288075
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288130
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288096
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288258
(5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 19288070
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288264
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288154
2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 19288289
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288253
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one
CID 19288190

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19288078) is (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(CCN2C(=O)/C(=C\c3cnn(C)c3)NC2=S)cc1OCC.
What is the InChIKey of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WSVCKTBMAIXXRX-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-4-26-17-7-6-14(11-18(17)27-5-2)8-9-24-19(25)16(22-20(24)28)10-15-12-21-23(3)13-15/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,22,28)/b16-10+.
What are the key properties of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 400.50 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19288078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).