(5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H23N3O3S — CID 50857170

IUPAC(5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(C(C)C)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C21H23N3O3S/c1-5-27-17-8-6-16(7-9-17)24-20(26)18(19(25)22-21(24)28)11-15-10-14(4)23(12-15)13(2)3/h6-13H,5H2,1-4H3,(H,22,25,28)/b18-11-
InChIKeyUECSFSJQPXJQGP-WQRHYEAKSA-N
MW397.50 g/mol
LogP3.61
Rot. Bonds5

About (5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50857170) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID50857170
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(C(C)C)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C21H23N3O3S/c1-5-27-17-8-6-16(7-9-17)24-20(26)18(19(25)22-21(24)28)11-15-10-14(4)23(12-15)13(2)3/h6-13H,5H2,1-4H3,(H,22,25,28)/b18-11-
InChIKeyUECSFSJQPXJQGP-WQRHYEAKSA-N
XLogP3.61
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.61
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

(5Z)-1-(4-ethylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50857075
5-[(4-ethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90709855
(5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126234611
(5Z)-1-(3-ethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209170
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2226022
(5E)-1-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126193450
(5E)-1-(3-ethoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261578
(5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50857282
1-(4-ethoxyphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1325992
(5Z)-1-(4-ethoxyphenyl)-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50868366
(5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50853755
(5Z)-1-(3,4-dichlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50857272

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50857170) is (5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(C(C)C)c3)C(=O)NC2=S)cc1.
What is the InChIKey of (5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UECSFSJQPXJQGP-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-5-27-17-8-6-16(7-9-17)24-20(26)18(19(25)22-21(24)28)11-15-10-14(4)23(12-15)13(2)3/h6-13H,5H2,1-4H3,(H,22,25,28)/b18-11-.
What are the key properties of (5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 397.50 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50857170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).