3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid

C20H14N2O4S — CID 4237921

IUPAC3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid
SMILESO=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=CC=Cc1ccccc1
InChIInChI=1S/C20H14N2O4S/c23-17-16(11-4-8-13-6-2-1-3-7-13)18(24)22(20(27)21-17)15-10-5-9-14(12-15)19(25)26/h1-12H,(H,25,26)(H,21,23,27)
InChIKeyJCWCJOJZTXHZRL-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.77
Rot. Bonds4

About 3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid

3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid (PubChem CID 4237921) has the molecular formula C20H14N2O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid
PubChem CID4237921
Molecular FormulaC20H14N2O4S
Molecular Weight378.41 g/mol
Exact Mass378.07
IUPAC Name3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid
SMILESO=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=CC=Cc1ccccc1
InChIInChI=1S/C20H14N2O4S/c23-17-16(11-4-8-13-6-2-1-3-7-13)18(24)22(20(27)21-17)15-10-5-9-14(12-15)19(25)26/h1-12H,(H,25,26)(H,21,23,27)
InChIKeyJCWCJOJZTXHZRL-UHFFFAOYSA-N
XLogP2.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1361040
5-cinnamylidene-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 878109
3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5021372
(5Z)-1-(2-fluorophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1387099
3-[5-[(5-methylfuran-2-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5039856
3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid
CID 91005496
3-[5-[(3-iodo-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3579926
1-(3-chlorophenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356859
3-[5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3909070
3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4982976
3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3963454
3-[5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5171338

Frequently Asked Questions

What is the IUPAC name of 3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid?
The IUPAC name of 3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid (CID 4237921) is 3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid.
What is the SMILES notation for 3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid?
The canonical SMILES for 3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid is O=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=CC=Cc1ccccc1.
What is the InChIKey of 3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid?
The InChIKey is JCWCJOJZTXHZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4S/c23-17-16(11-4-8-13-6-2-1-3-7-13)18(24)22(20(27)21-17)15-10-5-9-14(12-15)19(25)26/h1-12H,(H,25,26)(H,21,23,27).
What are the key properties of 3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid?
3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid has a molecular weight of 378.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid is sourced from PubChem (CID 4237921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).