(5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H21N3O3S — CID 21380711

IUPAC(5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCN1C(=O)/C(=C\c2ccc(N3CCCC3)cc2)C(=O)NC1=S
InChIInChI=1S/C18H21N3O3S/c1-24-11-10-21-17(23)15(16(22)19-18(21)25)12-13-4-6-14(7-5-13)20-8-2-3-9-20/h4-7,12H,2-3,8-11H2,1H3,(H,19,22,25)/b15-12-
InChIKeyPMLCNKRHFTUTKL-QINSGFPZSA-N
MW359.45 g/mol
LogP1.56
Rot. Bonds5

About (5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 21380711) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID21380711
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCN1C(=O)/C(=C\c2ccc(N3CCCC3)cc2)C(=O)NC1=S
InChIInChI=1S/C18H21N3O3S/c1-24-11-10-21-17(23)15(16(22)19-18(21)25)12-13-4-6-14(7-5-13)20-8-2-3-9-20/h4-7,12H,2-3,8-11H2,1H3,(H,19,22,25)/b15-12-
InChIKeyPMLCNKRHFTUTKL-QINSGFPZSA-N
XLogP1.56
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-prop-2-enyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180166
(5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
CID 21380705
(5Z)-5-[[4-(azepan-1-yl)phenyl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1390596
1,3-dimethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 963249
5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1398416
5-[(4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21212299
(5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2201904
5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91970215
1-(2-methoxyethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110594583
ethyl 4-[3-[[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 91970235
(5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73254326
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73254345

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 21380711) is (5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COCCN1C(=O)/C(=C\c2ccc(N3CCCC3)cc2)C(=O)NC1=S.
What is the InChIKey of (5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PMLCNKRHFTUTKL-QINSGFPZSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-24-11-10-21-17(23)15(16(22)19-18(21)25)12-13-4-6-14(7-5-13)20-8-2-3-9-20/h4-7,12H,2-3,8-11H2,1H3,(H,19,22,25)/b15-12-.
What are the key properties of (5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 359.45 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 21380711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).