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

C26H28N2O5S — CID 126196758

IUPAC4-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESCC(C)(C)c1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H28N2O5S/c1-25(2,3)18-12-14(13-19(20(18)29)26(4,5)6)11-17-21(30)27-24(34)28(22(17)31)16-9-7-15(8-10-16)23(32)33/h7-13,29H,1-6H3,(H,32,33)(H,27,30,34)/b17-11+
InChIKeyYTIFEKASOOIUNQ-GZTJUZNOSA-N
MW480.59 g/mol
LogP4.52
Rot. Bonds3

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

4-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 126196758) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 4-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
PubChem CID126196758
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name4-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESCC(C)(C)c1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H28N2O5S/c1-25(2,3)18-12-14(13-19(20(18)29)26(4,5)6)11-17-21(30)27-24(34)28(22(17)31)16-9-7-15(8-10-16)23(32)33/h7-13,29H,1-6H3,(H,32,33)(H,27,30,34)/b17-11+
InChIKeyYTIFEKASOOIUNQ-GZTJUZNOSA-N
XLogP4.52
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.52
H-Bond Donors ≤ 53
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

5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6790659
4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126194939
(5E)-1-(4-bromophenyl)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99654332
4-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126202416
4-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126197139
4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 46497579
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378
(5E)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5344589
1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6791254
1-(4-fluorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6795432
(5Z)-1-(4-bromophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6034302
4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 2879399

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The IUPAC name of 4-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 126196758) is 4-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.
What is the SMILES notation for 4-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The canonical SMILES for 4-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is CC(C)(C)c1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The InChIKey is YTIFEKASOOIUNQ-GZTJUZNOSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-25(2,3)18-12-14(13-19(20(18)29)26(4,5)6)11-17-21(30)27-24(34)28(22(17)31)16-9-7-15(8-10-16)23(32)33/h7-13,29H,1-6H3,(H,32,33)(H,27,30,34)/b17-11+.
What are the key properties of 4-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
4-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 480.59 g/mol, XLogP of 4.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 126196758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).