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

C20H19Cl2N3O3S — CID 2901460

IUPAC1-(3,5-dichlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCn1c(C)cc(C=C2C(=O)NC(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)c1C
InChIInChI=1S/C20H19Cl2N3O3S/c1-11-6-13(12(2)24(11)4-5-28-3)7-17-18(26)23-20(29)25(19(17)27)16-9-14(21)8-15(22)10-16/h6-10H,4-5H2,1-3H3,(H,23,26,29)
InChIKeyWEMREPMWYHASFW-UHFFFAOYSA-N
MW452.36 g/mol
LogP3.89
Rot. Bonds5

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

1-(3,5-dichlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2901460) has the molecular formula C20H19Cl2N3O3S and a molecular weight of 452.36 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2901460
Molecular FormulaC20H19Cl2N3O3S
Molecular Weight452.36 g/mol
Exact Mass451.05
IUPAC Name1-(3,5-dichlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCn1c(C)cc(C=C2C(=O)NC(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)c1C
InChIInChI=1S/C20H19Cl2N3O3S/c1-11-6-13(12(2)24(11)4-5-28-3)7-17-18(26)23-20(29)25(19(17)27)16-9-14(21)8-15(22)10-16/h6-10H,4-5H2,1-3H3,(H,23,26,29)
InChIKeyWEMREPMWYHASFW-UHFFFAOYSA-N
XLogP3.89
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 53.89
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'}

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Related Compounds

(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50874283
5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3774596
(5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 37466880
1-(4-methoxyphenyl)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
CID 2891079
(5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114389
5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2937453
(5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1321231
1-(4-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861110
(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-(4-bromophenyl)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
CID 999628
(5Z)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1018736
(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1355287

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(3,5-dichlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2901460) is 1-(3,5-dichlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(3,5-dichlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COCCn1c(C)cc(C=C2C(=O)NC(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)c1C.
What is the InChIKey of 1-(3,5-dichlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WEMREPMWYHASFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3S/c1-11-6-13(12(2)24(11)4-5-28-3)7-17-18(26)23-20(29)25(19(17)27)16-9-14(21)8-15(22)10-16/h6-10H,4-5H2,1-3H3,(H,23,26,29).
What are the key properties of 1-(3,5-dichlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(3,5-dichlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 452.36 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2901460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).