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

C27H23BrN2O3S — CID 126386582

IUPAC(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C)cc4)c(Br)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C27H23BrN2O3S/c1-3-18-8-11-21(12-9-18)30-26(32)22(25(31)29-27(30)34)14-20-10-13-24(23(28)15-20)33-16-19-6-4-17(2)5-7-19/h4-15H,3,16H2,1-2H3,(H,29,31,34)/b22-14+
InChIKeyJTMWWOLEQQJFLT-HYARGMPZSA-N
MW535.46 g/mol
LogP5.73
Rot. Bonds6

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

(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126386582) has the molecular formula C27H23BrN2O3S and a molecular weight of 535.46 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126386582
Molecular FormulaC27H23BrN2O3S
Molecular Weight535.46 g/mol
Exact Mass534.06
IUPAC Name(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C)cc4)c(Br)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C27H23BrN2O3S/c1-3-18-8-11-21(12-9-18)30-26(32)22(25(31)29-27(30)34)14-20-10-13-24(23(28)15-20)33-16-19-6-4-17(2)5-7-19/h4-15H,3,16H2,1-2H3,(H,29,31,34)/b22-14+
InChIKeyJTMWWOLEQQJFLT-HYARGMPZSA-N
XLogP5.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 55.73
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

(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124551848
methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126387978
2-[2-bromo-4-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2235968
1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3452254
5-[(3,4-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5129256
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126385618
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 99653095
(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126382596
(5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383586
ethyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2240169
1-(4-bromophenyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4238985
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126376012

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126386582) is (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C)cc4)c(Br)c3)C(=O)NC2=S)cc1.
What is the InChIKey of (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JTMWWOLEQQJFLT-HYARGMPZSA-N. The full InChI is InChI=1S/C27H23BrN2O3S/c1-3-18-8-11-21(12-9-18)30-26(32)22(25(31)29-27(30)34)14-20-10-13-24(23(28)15-20)33-16-19-6-4-17(2)5-7-19/h4-15H,3,16H2,1-2H3,(H,29,31,34)/b22-14+.
What are the key properties of (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 535.46 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126386582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).