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

C25H22N2O6S — CID 3484582

IUPAC3-[5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESC=CCOc1c(CC=C)cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1OC
InChIInChI=1S/C25H22N2O6S/c1-4-7-16-11-15(13-20(32-3)21(16)33-10-5-2)12-19-22(28)26-25(34)27(23(19)29)18-9-6-8-17(14-18)24(30)31/h4-6,8-9,11-14H,1-2,7,10H2,3H3,(H,30,31)(H,26,28,34)
InChIKeyCBQQLBIJDWFAHM-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.52
Rot. Bonds9

About 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

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 (PubChem CID 3484582) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
PubChem CID3484582
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name3-[5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESC=CCOc1c(CC=C)cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1OC
InChIInChI=1S/C25H22N2O6S/c1-4-7-16-11-15(13-20(32-3)21(16)33-10-5-2)12-19-22(28)26-25(34)27(23(19)29)18-9-6-8-17(14-18)24(30)31/h4-6,8-9,11-14H,1-2,7,10H2,3H3,(H,30,31)(H,26,28,34)
InChIKeyCBQQLBIJDWFAHM-UHFFFAOYSA-N
XLogP3.52
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.52
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': 'isolated_alkene', '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-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5137645
3-[(5E)-5-[[4-(carboxymethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 6106177
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
3-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3963361
(5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126077824
3-[5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4022100
3-[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3325739
3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3953129
3-[5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 6846525
2-[4-[(E)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
CID 124533627
(5E)-1-(3-ethoxyphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6510815
3-[5-[(3-iodo-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3579926

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOc1c(CC=C)cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1OC.
What is the InChIKey of 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?
The InChIKey is CBQQLBIJDWFAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-4-7-16-11-15(13-20(32-3)21(16)33-10-5-2)12-19-22(28)26-25(34)27(23(19)29)18-9-6-8-17(14-18)24(30)31/h4-6,8-9,11-14H,1-2,7,10H2,3H3,(H,30,31)(H,26,28,34).
What are the key properties of 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?
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 has a molecular weight of 478.53 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3484582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).