methyl 2-[(5E)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C19H23N3O3S — CID 1285401

IUPACmethyl 2-[(5E)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(C)C(=O)/C1=C\c1ccc(N2CCCC2)cc1C
InChIInChI=1S/C19H23N3O3S/c1-13-10-15(21-8-4-5-9-21)7-6-14(13)11-16-18(24)20(2)19(26)22(16)12-17(23)25-3/h6-7,10-11H,4-5,8-9,12H2,1-3H3/b16-11+
InChIKeyJCWOKPRHSBFYBG-LFIBNONCSA-N
MW373.48 g/mol
LogP2.17
Rot. Bonds4

About methyl 2-[(5E)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5E)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 1285401) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is methyl 2-[(5E)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5E)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID1285401
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Namemethyl 2-[(5E)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(C)C(=O)/C1=C\c1ccc(N2CCCC2)cc1C
InChIInChI=1S/C19H23N3O3S/c1-13-10-15(21-8-4-5-9-21)7-6-14(13)11-16-18(24)20(2)19(26)22(16)12-17(23)25-3/h6-7,10-11H,4-5,8-9,12H2,1-3H3/b16-11+
InChIKeyJCWOKPRHSBFYBG-LFIBNONCSA-N
XLogP2.17
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[(5E)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate 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

methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126142188
methyl 2-[(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2190524
methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2190831
methyl 2-[(5Z)-5-[(4-hydroxy-3-iodophenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2188861
methyl 2-[(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126068471
methyl 2-[(5Z)-3-methyl-4-oxo-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
CID 44714364
methyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2190468
methyl 2-[(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2188348
methyl 2-[4-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 3292515
3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 968883
methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
CID 3661296
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126065419

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(5E)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 1285401) is methyl 2-[(5E)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5E)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(5E)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(C)C(=O)/C1=C\c1ccc(N2CCCC2)cc1C.
What is the InChIKey of methyl 2-[(5E)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is JCWOKPRHSBFYBG-LFIBNONCSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-13-10-15(21-8-4-5-9-21)7-6-14(13)11-16-18(24)20(2)19(26)22(16)12-17(23)25-3/h6-7,10-11H,4-5,8-9,12H2,1-3H3/b16-11+.
What are the key properties of methyl 2-[(5E)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[(5E)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 373.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 1285401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).