(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

C24H17ClN2O4S — CID 2188387

IUPAC(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(Sc4ccc(Cl)cc4)cc3)C2=O)cc1
InChIInChI=1S/C24H17ClN2O4S/c1-31-18-8-6-17(7-9-18)27-23(29)21(22(28)26-24(27)30)14-15-2-10-19(11-3-15)32-20-12-4-16(25)5-13-20/h2-14H,1H3,(H,26,28,30)/b21-14+
InChIKeyPGDUVCCFUSYIGX-KGENOOAVSA-N
MW464.93 g/mol
LogP5.17
Rot. Bonds5

About (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2188387) has the molecular formula C24H17ClN2O4S and a molecular weight of 464.93 g/mol. Its IUPAC name is (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2188387
Molecular FormulaC24H17ClN2O4S
Molecular Weight464.93 g/mol
Exact Mass464.06
IUPAC Name(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(Sc4ccc(Cl)cc4)cc3)C2=O)cc1
InChIInChI=1S/C24H17ClN2O4S/c1-31-18-8-6-17(7-9-18)27-23(29)21(22(28)26-24(27)30)14-15-2-10-19(11-3-15)32-20-12-4-16(25)5-13-20/h2-14H,1H3,(H,26,28,30)/b21-14+
InChIKeyPGDUVCCFUSYIGX-KGENOOAVSA-N
XLogP5.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.93
LogP ≤ 55.17
H-Bond Donors ≤ 51
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'}

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Related Compounds

(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2187345
5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3619132
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7341071
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
(5E)-1-(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363676
(5Z)-1-(4-chlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 50858071
1-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4290695
(5Z)-1-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6935141
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1323557
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2190053
[2,6-dichloro-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126077611
5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4274778

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 2188387) is (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(Sc4ccc(Cl)cc4)cc3)C2=O)cc1.
What is the InChIKey of (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is PGDUVCCFUSYIGX-KGENOOAVSA-N. The full InChI is InChI=1S/C24H17ClN2O4S/c1-31-18-8-6-17(7-9-18)27-23(29)21(22(28)26-24(27)30)14-15-2-10-19(11-3-15)32-20-12-4-16(25)5-13-20/h2-14H,1H3,(H,26,28,30)/b21-14+.
What are the key properties of (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 464.93 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2188387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).