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

C24H21N3O2S — CID 50857367

IUPAC(5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccccc4)c3)C(=O)NC2=S)cc1C
InChIInChI=1S/C24H21N3O2S/c1-15-9-10-20(11-16(15)2)27-23(29)21(22(28)25-24(27)30)13-18-12-17(3)26(14-18)19-7-5-4-6-8-19/h4-14H,1-3H3,(H,25,28,30)/b21-13-
InChIKeyVCNCDZQFVKPHKK-BKUYFWCQSA-N
MW415.52 g/mol
LogP4.23
Rot. Bonds3

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

(5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50857367) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is (5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID50857367
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name(5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccccc4)c3)C(=O)NC2=S)cc1C
InChIInChI=1S/C24H21N3O2S/c1-15-9-10-20(11-16(15)2)27-23(29)21(22(28)25-24(27)30)13-18-12-17(3)26(14-18)19-7-5-4-6-8-19/h4-14H,1-3H3,(H,25,28,30)/b21-13-
InChIKeyVCNCDZQFVKPHKK-BKUYFWCQSA-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': '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-benzylidene-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2272387
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854863
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126025409
(5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50857282
2-[3-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126214360
(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2585725
(5Z)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50855084
1-(3,4-dimethylphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1385913
(5E)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126251810
5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91340298
(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1355287
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50857367) is (5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccccc4)c3)C(=O)NC2=S)cc1C.
What is the InChIKey of (5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VCNCDZQFVKPHKK-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-15-9-10-20(11-16(15)2)27-23(29)21(22(28)25-24(27)30)13-18-12-17(3)26(14-18)19-7-5-4-6-8-19/h4-14H,1-3H3,(H,25,28,30)/b21-13-.
What are the key properties of (5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-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 (5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50857367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).