(5E)-1-(4-methoxyphenyl)-5-[(3-methyl-5-oxo-2-phenyl-1,4-dihydropyrazol-2-ium-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H19N4O4S+ — CID 21229365

IUPAC(5E)-1-(4-methoxyphenyl)-5-[(3-methyl-5-oxo-2-phenyl-1,4-dihydropyrazol-2-ium-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/C3C(=O)N[N+](c4ccccc4)=C3C)C(=O)NC2=S)cc1
InChIInChI=1S/C22H18N4O4S/c1-13-17(20(28)24-26(13)15-6-4-3-5-7-15)12-18-19(27)23-22(31)25(21(18)29)14-8-10-16(30-2)11-9-14/h3-12,17H,1-2H3,(H-,23,24,27,28,31)/p+1/b18-12+
InChIKeyQLSDMOBTBRTXDM-LDADJPATSA-O
MW435.49 g/mol
LogP1.84
Rot. Bonds4

About (5E)-1-(4-methoxyphenyl)-5-[(3-methyl-5-oxo-2-phenyl-1,4-dihydropyrazol-2-ium-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(4-methoxyphenyl)-5-[(3-methyl-5-oxo-2-phenyl-1,4-dihydropyrazol-2-ium-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 21229365) has the molecular formula C22H19N4O4S+ and a molecular weight of 435.49 g/mol. Its IUPAC name is (5E)-1-(4-methoxyphenyl)-5-[(3-methyl-5-oxo-2-phenyl-1,4-dihydropyrazol-2-ium-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(4-methoxyphenyl)-5-[(3-methyl-5-oxo-2-phenyl-1,4-dihydropyrazol-2-ium-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID21229365
Molecular FormulaC22H19N4O4S+
Molecular Weight435.49 g/mol
Exact Mass435.11
IUPAC Name(5E)-1-(4-methoxyphenyl)-5-[(3-methyl-5-oxo-2-phenyl-1,4-dihydropyrazol-2-ium-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/C3C(=O)N[N+](c4ccccc4)=C3C)C(=O)NC2=S)cc1
InChIInChI=1S/C22H18N4O4S/c1-13-17(20(28)24-26(13)15-6-4-3-5-7-15)12-18-19(27)23-22(31)25(21(18)29)14-8-10-16(30-2)11-9-14/h3-12,17H,1-2H3,(H-,23,24,27,28,31)/p+1/b18-12+
InChIKeyQLSDMOBTBRTXDM-LDADJPATSA-O
XLogP1.84
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 51.84
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5E)-1-(4-methoxyphenyl)-5-[(3-methyl-5-oxo-2-phenyl-1,4-dihydropyrazol-2-ium-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

1-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870643
(5E)-1-(4-methoxyphenyl)-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 40988989
5-[(3-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90972459
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7341071
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266
(5Z)-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40782892
N-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126215431
5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356818
5-[(2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90922840
(5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50853755
1-(4-methoxyphenyl)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
CID 2891079
2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 171982255

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-methoxyphenyl)-5-[(3-methyl-5-oxo-2-phenyl-1,4-dihydropyrazol-2-ium-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(4-methoxyphenyl)-5-[(3-methyl-5-oxo-2-phenyl-1,4-dihydropyrazol-2-ium-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 21229365) is (5E)-1-(4-methoxyphenyl)-5-[(3-methyl-5-oxo-2-phenyl-1,4-dihydropyrazol-2-ium-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(4-methoxyphenyl)-5-[(3-methyl-5-oxo-2-phenyl-1,4-dihydropyrazol-2-ium-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(4-methoxyphenyl)-5-[(3-methyl-5-oxo-2-phenyl-1,4-dihydropyrazol-2-ium-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(N2C(=O)/C(=C/C3C(=O)N[N+](c4ccccc4)=C3C)C(=O)NC2=S)cc1.
What is the InChIKey of (5E)-1-(4-methoxyphenyl)-5-[(3-methyl-5-oxo-2-phenyl-1,4-dihydropyrazol-2-ium-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QLSDMOBTBRTXDM-LDADJPATSA-O. The full InChI is InChI=1S/C22H18N4O4S/c1-13-17(20(28)24-26(13)15-6-4-3-5-7-15)12-18-19(27)23-22(31)25(21(18)29)14-8-10-16(30-2)11-9-14/h3-12,17H,1-2H3,(H-,23,24,27,28,31)/p+1/b18-12+.
What are the key properties of (5E)-1-(4-methoxyphenyl)-5-[(3-methyl-5-oxo-2-phenyl-1,4-dihydropyrazol-2-ium-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(4-methoxyphenyl)-5-[(3-methyl-5-oxo-2-phenyl-1,4-dihydropyrazol-2-ium-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 435.49 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-methoxyphenyl)-5-[(3-methyl-5-oxo-2-phenyl-1,4-dihydropyrazol-2-ium-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 21229365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).