3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

C22H20N2O5S — CID 3883647

IUPAC3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESCCC(C)Oc1ccccc1C=C1C(=O)NC(=S)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C22H20N2O5S/c1-3-13(2)29-18-10-5-4-7-14(18)12-17-19(25)23-22(30)24(20(17)26)16-9-6-8-15(11-16)21(27)28/h4-13H,3H2,1-2H3,(H,27,28)(H,23,25,30)
InChIKeyNKTHCBFFUZGWOQ-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.39
Rot. Bonds6

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

3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 3883647) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
PubChem CID3883647
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESCCC(C)Oc1ccccc1C=C1C(=O)NC(=S)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C22H20N2O5S/c1-3-13(2)29-18-10-5-4-7-14(18)12-17-19(25)23-22(30)24(20(17)26)16-9-6-8-15(11-16)21(27)28/h4-13H,3H2,1-2H3,(H,27,28)(H,23,25,30)
InChIKeyNKTHCBFFUZGWOQ-UHFFFAOYSA-N
XLogP3.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
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

(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023862
(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333740
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
(2S)-2-[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126200364
(2S)-2-[2-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126197500
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
1-(3-fluorophenyl)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2924988
(5E)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 126245092
(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126101497
(2R)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126198873
(5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1285887
3-[5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3982716

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The IUPAC name of 3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 3883647) is 3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The canonical SMILES for 3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is CCC(C)Oc1ccccc1C=C1C(=O)NC(=S)N(c2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The InChIKey is NKTHCBFFUZGWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-3-13(2)29-18-10-5-4-7-14(18)12-17-19(25)23-22(30)24(20(17)26)16-9-6-8-15(11-16)21(27)28/h4-13H,3H2,1-2H3,(H,27,28)(H,23,25,30).
What are the key properties of 3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 424.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 3883647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).