(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H23N3O4S — CID 50874283

IUPAC(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCn1c(C)cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)c1C
InChIInChI=1S/C21H23N3O4S/c1-13-11-15(14(2)23(13)9-10-27-3)12-18-19(25)22-21(29)24(20(18)26)16-5-7-17(28-4)8-6-16/h5-8,11-12H,9-10H2,1-4H3,(H,22,25,29)/b18-12+
InChIKeyGBQSJWBYJRRYGI-LDADJPATSA-N
MW413.50 g/mol
LogP2.59
Rot. Bonds6

About (5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50874283) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID50874283
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCn1c(C)cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)c1C
InChIInChI=1S/C21H23N3O4S/c1-13-11-15(14(2)23(13)9-10-27-3)12-18-19(25)22-21(29)24(20(18)26)16-5-7-17(28-4)8-6-16/h5-8,11-12H,9-10H2,1-4H3,(H,22,25,29)/b18-12+
InChIKeyGBQSJWBYJRRYGI-LDADJPATSA-N
XLogP2.59
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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'}

Analyze (5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione 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

1-(3,5-dichlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2901460
1-(4-methoxyphenyl)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
CID 2891079
(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209634
5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3774596
N-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126215431
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266
(5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 37466880
(5Z)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1018736
2-chloro-4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 71832673
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 22779751
(5Z)-5-[[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1329514
(5E)-1-(4-bromophenyl)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
CID 999628

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50874283) is (5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COCCn1c(C)cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)c1C.
What is the InChIKey of (5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GBQSJWBYJRRYGI-LDADJPATSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13-11-15(14(2)23(13)9-10-27-3)12-18-19(25)22-21(29)24(20(18)26)16-5-7-17(28-4)8-6-16/h5-8,11-12H,9-10H2,1-4H3,(H,22,25,29)/b18-12+.
What are the key properties of (5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 413.50 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50874283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).