(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H21N3O2S — CID 1354867

IUPAC(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccccc4)C3=O)c2C)cc1
InChIInChI=1S/C24H21N3O2S/c1-15-9-11-20(12-10-15)26-16(2)13-18(17(26)3)14-21-22(28)25-24(30)27(23(21)29)19-7-5-4-6-8-19/h4-14H,1-3H3,(H,25,28,30)/b21-14+
InChIKeyCDCCCLRBBMZLPE-KGENOOAVSA-N
MW415.52 g/mol
LogP4.23
Rot. Bonds3

About (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1354867) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1354867
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccccc4)C3=O)c2C)cc1
InChIInChI=1S/C24H21N3O2S/c1-15-9-11-20(12-10-15)26-16(2)13-18(17(26)3)14-21-22(28)25-24(30)27(23(21)29)19-7-5-4-6-8-19/h4-14H,1-3H3,(H,25,28,30)/b21-14+
InChIKeyCDCCCLRBBMZLPE-KGENOOAVSA-N
XLogP4.23
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
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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Related Compounds

5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 876371
(5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 877783
(5E)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 938079
5-{[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1036120
5-[(2,5-Dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 52936438
(5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 946987
5-[(1-Benzyl-2-methyl-1H-indol-3-YL)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 988173
5-{[1-(4-Chlorophenyl)-2,5-diphenyl-1H-pyrrol-3-YL]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1109690
5-{[1-(4-nitrophenyl)-2,5-diphenyl-1H-pyrrol-3-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1109692
5-[[1-(4-Bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1732573
1-(3,5-dimethylphenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1832425
1-(2-ethylphenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1920676

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1354867) is (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccccc4)C3=O)c2C)cc1.
What is the InChIKey of (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CDCCCLRBBMZLPE-KGENOOAVSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-15-9-11-20(12-10-15)26-16(2)13-18(17(26)3)14-21-22(28)25-24(30)27(23(21)29)19-7-5-4-6-8-19/h4-14H,1-3H3,(H,25,28,30)/b21-14+.
What are the key properties of (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 415.52 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1354867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).