4-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

C22H19BrN2O6S — CID 126195890

IUPAC4-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESCCOc1cc(OCC)c(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc1Br
InChIInChI=1S/C22H19BrN2O6S/c1-3-30-17-11-18(31-4-2)16(23)10-13(17)9-15-19(26)24-22(32)25(20(15)27)14-7-5-12(6-8-14)21(28)29/h5-11H,3-4H2,1-2H3,(H,28,29)(H,24,26,32)/b15-9+
InChIKeyMFYLIKBPYYFECU-OQLLNIDSSA-N
MW519.37 g/mol
LogP3.78
Rot. Bonds7

About 4-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

4-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 126195890) has the molecular formula C22H19BrN2O6S and a molecular weight of 519.37 g/mol. Its IUPAC name is 4-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
PubChem CID126195890
Molecular FormulaC22H19BrN2O6S
Molecular Weight519.37 g/mol
Exact Mass518.01
IUPAC Name4-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESCCOc1cc(OCC)c(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc1Br
InChIInChI=1S/C22H19BrN2O6S/c1-3-30-17-11-18(31-4-2)16(23)10-13(17)9-15-19(26)24-22(32)25(20(15)27)14-7-5-12(6-8-14)21(28)29/h5-11H,3-4H2,1-2H3,(H,28,29)(H,24,26,32)/b15-9+
InChIKeyMFYLIKBPYYFECU-OQLLNIDSSA-N
XLogP3.78
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.37
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126241794
1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1344276
5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861348
3-[5-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5227347
3-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3963361
3-[5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4559219
3-[5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4695157
(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023578
3-[[4-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2889085
4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190611
3-[5-[[4-[(4-carboxyphenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3532595

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The IUPAC name of 4-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 126195890) is 4-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.
What is the SMILES notation for 4-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The canonical SMILES for 4-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is CCOc1cc(OCC)c(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc1Br.
What is the InChIKey of 4-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The InChIKey is MFYLIKBPYYFECU-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H19BrN2O6S/c1-3-30-17-11-18(31-4-2)16(23)10-13(17)9-15-19(26)24-22(32)25(20(15)27)14-7-5-12(6-8-14)21(28)29/h5-11H,3-4H2,1-2H3,(H,28,29)(H,24,26,32)/b15-9+.
What are the key properties of 4-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
4-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 519.37 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 126195890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).