(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H16BrClN2O4S — CID 2258028

IUPAC(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC
InChIInChI=1S/C20H16BrClN2O4S/c1-3-28-16-10-11(9-15(21)17(16)27-2)8-14-18(25)23-20(29)24(19(14)26)13-6-4-12(22)5-7-13/h4-10H,3H2,1-2H3,(H,23,25,29)/b14-8-
InChIKeyPZARUEULBBWFLV-ZSOIEALJSA-N
MW495.78 g/mol
LogP4.34
Rot. Bonds5

About (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2258028) has the molecular formula C20H16BrClN2O4S and a molecular weight of 495.78 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2258028
Molecular FormulaC20H16BrClN2O4S
Molecular Weight495.78 g/mol
Exact Mass493.97
IUPAC Name(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC
InChIInChI=1S/C20H16BrClN2O4S/c1-3-28-16-10-11(9-15(21)17(16)27-2)8-14-18(25)23-20(29)24(19(14)26)13-6-4-12(22)5-7-13/h4-10H,3H2,1-2H3,(H,23,25,29)/b14-8-
InChIKeyPZARUEULBBWFLV-ZSOIEALJSA-N
XLogP4.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.78
LogP ≤ 54.34
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

4-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126197139
(5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 17389365
1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91287183
2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126264230
5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4070399
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126227219
(5Z)-1-(2,4-dichlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2256986
1-(3-chlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861156
(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-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532901
5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4647110
(5E)-1-(3-chloro-4-methylphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126238940

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2258028) is (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC.
What is the InChIKey of (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PZARUEULBBWFLV-ZSOIEALJSA-N. The full InChI is InChI=1S/C20H16BrClN2O4S/c1-3-28-16-10-11(9-15(21)17(16)27-2)8-14-18(25)23-20(29)24(19(14)26)13-6-4-12(22)5-7-13/h4-10H,3H2,1-2H3,(H,23,25,29)/b14-8-.
What are the key properties of (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 495.78 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2258028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).