(5E)-1-(3-bromophenyl)-5-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H15Br3Cl2N2O4S — CID 126002329

IUPAC(5E)-1-(3-bromophenyl)-5-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H15Br3Cl2N2O4S/c1-35-19-9-13(20(27)21(28)22(19)36-11-12-5-6-17(29)18(30)7-12)8-16-23(33)31-25(37)32(24(16)34)15-4-2-3-14(26)10-15/h2-10H,11H2,1H3,(H,31,33,37)/b16-8+
InChIKeyMXMJZGSMGDRZHF-LZYBPNLTSA-N
MW750.09 g/mol
LogP7.70
Rot. Bonds6

About (5E)-1-(3-bromophenyl)-5-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(3-bromophenyl)-5-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126002329) has the molecular formula C25H15Br3Cl2N2O4S and a molecular weight of 750.09 g/mol. Its IUPAC name is (5E)-1-(3-bromophenyl)-5-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(3-bromophenyl)-5-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126002329
Molecular FormulaC25H15Br3Cl2N2O4S
Molecular Weight750.09 g/mol
Exact Mass745.77
IUPAC Name(5E)-1-(3-bromophenyl)-5-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H15Br3Cl2N2O4S/c1-35-19-9-13(20(27)21(28)22(19)36-11-12-5-6-17(29)18(30)7-12)8-16-23(33)31-25(37)32(24(16)34)15-4-2-3-14(26)10-15/h2-10H,11H2,1H3,(H,31,33,37)/b16-8+
InChIKeyMXMJZGSMGDRZHF-LZYBPNLTSA-N
XLogP7.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.09
LogP ≤ 57.70
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126380156
(5Z)-1-(3-bromophenyl)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5345892
3-[5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5136237
(5E)-1-(3-bromophenyl)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021435
5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 3127596
3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3953129
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028299
1-(3-bromophenyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3127592
1-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2870648
2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid
CID 2896960
5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91136060
3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126406065

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-bromophenyl)-5-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(3-bromophenyl)-5-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126002329) is (5E)-1-(3-bromophenyl)-5-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(3-bromophenyl)-5-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(3-bromophenyl)-5-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5E)-1-(3-bromophenyl)-5-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MXMJZGSMGDRZHF-LZYBPNLTSA-N. The full InChI is InChI=1S/C25H15Br3Cl2N2O4S/c1-35-19-9-13(20(27)21(28)22(19)36-11-12-5-6-17(29)18(30)7-12)8-16-23(33)31-25(37)32(24(16)34)15-4-2-3-14(26)10-15/h2-10H,11H2,1H3,(H,31,33,37)/b16-8+.
What are the key properties of (5E)-1-(3-bromophenyl)-5-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(3-bromophenyl)-5-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 750.09 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-bromophenyl)-5-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126002329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).