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

C22H17N3O3S — CID 126028336

IUPAC(5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(O)cc3)C(=O)NC2=S)cc1
InChIInChI=1S/C22H17N3O3S/c1-14-4-6-16(7-5-14)25-21(28)19(20(27)23-22(25)29)13-17-3-2-12-24(17)15-8-10-18(26)11-9-15/h2-13,26H,1H3,(H,23,27,29)/b19-13+
InChIKeyXFYZERNHXHXPII-CPNJWEJPSA-N
MW403.46 g/mol
LogP3.32
Rot. Bonds3

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

(5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126028336) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is (5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126028336
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name(5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(O)cc3)C(=O)NC2=S)cc1
InChIInChI=1S/C22H17N3O3S/c1-14-4-6-16(7-5-14)25-21(28)19(20(27)23-22(25)29)13-17-3-2-12-24(17)15-8-10-18(26)11-9-15/h2-13,26H,1H3,(H,23,27,29)/b19-13+
InChIKeyXFYZERNHXHXPII-CPNJWEJPSA-N
XLogP3.32
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
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

5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1341940
(5Z)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2289453
(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255239
(5E)-1-(2,4-dimethoxyphenyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126102182
4-[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126140064
(5E)-1-(2,5-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255430
(5E)-1-(3-fluorophenyl)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2301379
(5E)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236252
(5E)-1-(4-methoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021626
(5E)-5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126257847
(5E)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126251810
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126025409

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126028336) is (5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(O)cc3)C(=O)NC2=S)cc1.
What is the InChIKey of (5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XFYZERNHXHXPII-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-14-4-6-16(7-5-14)25-21(28)19(20(27)23-22(25)29)13-17-3-2-12-24(17)15-8-10-18(26)11-9-15/h2-13,26H,1H3,(H,23,27,29)/b19-13+.
What are the key properties of (5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 403.46 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126028336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).