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

C22H15BrN2O3S — CID 1114690

IUPAC(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4)C3=O)o2)c(Br)c1
InChIInChI=1S/C22H15BrN2O3S/c1-13-7-9-16(18(23)11-13)19-10-8-15(28-19)12-17-20(26)24-22(29)25(21(17)27)14-5-3-2-4-6-14/h2-12H,1H3,(H,24,26,29)/b17-12+
InChIKeyZQMBRMNKUNGDMX-SFQUDFHCSA-N
MW467.34 g/mol
LogP4.85
Rot. Bonds3

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

(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1114690) has the molecular formula C22H15BrN2O3S and a molecular weight of 467.34 g/mol. Its IUPAC name is (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1114690
Molecular FormulaC22H15BrN2O3S
Molecular Weight467.34 g/mol
Exact Mass466.00
IUPAC Name(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4)C3=O)o2)c(Br)c1
InChIInChI=1S/C22H15BrN2O3S/c1-13-7-9-16(18(23)11-13)19-10-8-15(28-19)12-17-20(26)24-22(29)25(21(17)27)14-5-3-2-4-6-14/h2-12H,1H3,(H,24,26,29)/b17-12+
InChIKeyZQMBRMNKUNGDMX-SFQUDFHCSA-N
XLogP4.85
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 54.85
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

(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126243403
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239689
(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50872672
5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3121450
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114135
ethyl 2-[5-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1016049
5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4002961
3-[5-[[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 3671199
2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 3525379
4-methyl-3-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126252580
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126148188
4-chloro-3-[5-[(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 2177771

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1114690) is (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4)C3=O)o2)c(Br)c1.
What is the InChIKey of (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZQMBRMNKUNGDMX-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H15BrN2O3S/c1-13-7-9-16(18(23)11-13)19-10-8-15(28-19)12-17-20(26)24-22(29)25(21(17)27)14-5-3-2-4-6-14/h2-12H,1H3,(H,24,26,29)/b17-12+.
What are the key properties of (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 467.34 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1114690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).