5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H27N3O2S — CID 1018174

IUPAC5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(C)c4C)c3C)C(=O)N(C)C2=S)cc1
InChIInChI=1S/C27H27N3O2S/c1-16-10-12-22(13-11-16)30-26(32)23(25(31)28(6)27(30)33)15-21-14-18(3)29(20(21)5)24-9-7-8-17(2)19(24)4/h7-15H,1-6H3
InChIKeyIDWSTOPEZKOKDT-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.19
Rot. Bonds3

About 5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1018174) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1018174
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(C)c4C)c3C)C(=O)N(C)C2=S)cc1
InChIInChI=1S/C27H27N3O2S/c1-16-10-12-22(13-11-16)30-26(32)23(25(31)28(6)27(30)33)15-21-14-18(3)29(20(21)5)24-9-7-8-17(2)19(24)4/h7-15H,1-6H3
InChIKeyIDWSTOPEZKOKDT-UHFFFAOYSA-N
XLogP5.19
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1018174) is 5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(C)c4C)c3C)C(=O)N(C)C2=S)cc1.
What is the InChIKey of 5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IDWSTOPEZKOKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-16-10-12-22(13-11-16)30-26(32)23(25(31)28(6)27(30)33)15-21-14-18(3)29(20(21)5)24-9-7-8-17(2)19(24)4/h7-15H,1-6H3.
What are the key properties of 5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 457.60 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1018174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).