5-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H17N3O4S2 — CID 90736770

IUPAC5-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cccn2S(=O)(=O)c2ccc(C)cc2)C(=O)NC1=S
InChIInChI=1S/C19H17N3O4S2/c1-3-10-21-18(24)16(17(23)20-19(21)27)12-14-5-4-11-22(14)28(25,26)15-8-6-13(2)7-9-15/h3-9,11-12H,1,10H2,2H3,(H,20,23,27)
InChIKeyLTBOZMUSSLNUBC-UHFFFAOYSA-N
MW415.50 g/mol
LogP1.85
Rot. Bonds5

About 5-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90736770) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 5-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90736770
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC Name5-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cccn2S(=O)(=O)c2ccc(C)cc2)C(=O)NC1=S
InChIInChI=1S/C19H17N3O4S2/c1-3-10-21-18(24)16(17(23)20-19(21)27)12-14-5-4-11-22(14)28(25,26)15-8-6-13(2)7-9-15/h3-9,11-12H,1,10H2,2H3,(H,20,23,27)
InChIKeyLTBOZMUSSLNUBC-UHFFFAOYSA-N
XLogP1.85
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 51.85
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': 'isolated_alkene', '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

5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91329041
5-[[1-(2,4-difluorophenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90844514
(5E)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2288225
(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209762
5-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613
4-[2-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoate
CID 2287905
4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 2287904
5-[(3-fluoro-2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91048579
5-[(1,2-dimethylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91213032
5-[(2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2840531
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 877902
(5E)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124674625

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90736770) is 5-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2cccn2S(=O)(=O)c2ccc(C)cc2)C(=O)NC1=S.
What is the InChIKey of 5-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LTBOZMUSSLNUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-3-10-21-18(24)16(17(23)20-19(21)27)12-14-5-4-11-22(14)28(25,26)15-8-6-13(2)7-9-15/h3-9,11-12H,1,10H2,2H3,(H,20,23,27).
What are the key properties of 5-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 415.50 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90736770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).