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

C20H23ClN4O3S — CID 135770958

IUPAC(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(CCN2C(=O)/C(=C\c3c(Cl)cnn3C)NC2=S)cc1OCC
InChIInChI=1S/C20H23ClN4O3S/c1-4-27-17-7-6-13(10-18(17)28-5-2)8-9-25-19(26)15(23-20(25)29)11-16-14(21)12-22-24(16)3/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,23,29)/b15-11+
InChIKeyZIBDXCLBEFTPHB-RVDMUPIBSA-N
MW434.95 g/mol
LogP3.17
Rot. Bonds8

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

(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 135770958) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID135770958
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC Name(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(CCN2C(=O)/C(=C\c3c(Cl)cnn3C)NC2=S)cc1OCC
InChIInChI=1S/C20H23ClN4O3S/c1-4-27-17-7-6-13(10-18(17)28-5-2)8-9-25-19(26)15(23-20(25)29)11-16-14(21)12-22-24(16)3/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,23,29)/b15-11+
InChIKeyZIBDXCLBEFTPHB-RVDMUPIBSA-N
XLogP3.17
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.17
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288078
(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
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 19288138
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 135786581
(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
(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)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288075
(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-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288253
(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-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288130
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288264

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one (CID 135770958) is (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(CCN2C(=O)/C(=C\c3c(Cl)cnn3C)NC2=S)cc1OCC.
What is the InChIKey of (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZIBDXCLBEFTPHB-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H23ClN4O3S/c1-4-27-17-7-6-13(10-18(17)28-5-2)8-9-25-19(26)15(23-20(25)29)11-16-14(21)12-22-24(16)3/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,23,29)/b15-11+.
What are the key properties of (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 434.95 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 135770958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).