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

C26H19BrN2O6S — CID 3953129

IUPAC3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESCOc1cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C26H19BrN2O6S/c1-34-21-12-16(11-20(27)22(21)35-14-15-6-3-2-4-7-15)10-19-23(30)28-26(36)29(24(19)31)18-9-5-8-17(13-18)25(32)33/h2-13H,14H2,1H3,(H,32,33)(H,28,30,36)
InChIKeyCNLLYFRHBZIRRS-UHFFFAOYSA-N
MW567.42 g/mol
LogP4.57
Rot. Bonds7

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

3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 3953129) has the molecular formula C26H19BrN2O6S and a molecular weight of 567.42 g/mol. Its IUPAC name is 3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
PubChem CID3953129
Molecular FormulaC26H19BrN2O6S
Molecular Weight567.42 g/mol
Exact Mass566.01
IUPAC Name3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESCOc1cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C26H19BrN2O6S/c1-34-21-12-16(11-20(27)22(21)35-14-15-6-3-2-4-7-15)10-19-23(30)28-26(36)29(24(19)31)18-9-5-8-17(13-18)25(32)33/h2-13H,14H2,1H3,(H,32,33)(H,28,30,36)
InChIKeyCNLLYFRHBZIRRS-UHFFFAOYSA-N
XLogP4.57
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.42
LogP ≤ 54.57
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

3-[5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3493425
3-[5-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3587753
3-[5-[[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3601318
3-[5-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4004016
5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 3127596
3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655784
3-[[4-[(E)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 124533965
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
3-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3963361
3-[5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3484582
3-[5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5137820
4-[[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124601637

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The IUPAC name of 3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 3953129) is 3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The canonical SMILES for 3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is COc1cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The InChIKey is CNLLYFRHBZIRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN2O6S/c1-34-21-12-16(11-20(27)22(21)35-14-15-6-3-2-4-7-15)10-19-23(30)28-26(36)29(24(19)31)18-9-5-8-17(13-18)25(32)33/h2-13H,14H2,1H3,(H,32,33)(H,28,30,36).
What are the key properties of 3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 567.42 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 3953129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).