2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid

C22H18N2O4S — CID 91391413

IUPAC2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid
SMILESC=CCN1C(=O)C(=Cc2ccc(-c3ccccc3CC(=O)O)cc2)C(=O)NC1=S
InChIInChI=1S/C22H18N2O4S/c1-2-11-24-21(28)18(20(27)23-22(24)29)12-14-7-9-15(10-8-14)17-6-4-3-5-16(17)13-19(25)26/h2-10,12H,1,11,13H2,(H,25,26)(H,23,27,29)
InChIKeyJGPVCWHCLTUVPP-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.79
Rot. Bonds6

About 2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid

2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid (PubChem CID 91391413) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid
PubChem CID91391413
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid
SMILESC=CCN1C(=O)C(=Cc2ccc(-c3ccccc3CC(=O)O)cc2)C(=O)NC1=S
InChIInChI=1S/C22H18N2O4S/c1-2-11-24-21(28)18(20(27)23-22(24)29)12-14-7-9-15(10-8-14)17-6-4-3-5-16(17)13-19(25)26/h2-10,12H,1,11,13H2,(H,25,26)(H,23,27,29)
InChIKeyJGPVCWHCLTUVPP-UHFFFAOYSA-N
XLogP2.79
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.79
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': '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

5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91030061
5-[[2-(4-chlorophenyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90961079
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 877902
5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1330204
2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 21209522
(5E)-1-prop-2-enyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180166
5-[[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91368016
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6041621
(2S)-2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate
CID 2287206
1-prop-2-enyl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91007663
5-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid (CID 91391413) is 2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid is C=CCN1C(=O)C(=Cc2ccc(-c3ccccc3CC(=O)O)cc2)C(=O)NC1=S.
What is the InChIKey of 2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid?
The InChIKey is JGPVCWHCLTUVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-2-11-24-21(28)18(20(27)23-22(24)29)12-14-7-9-15(10-8-14)17-6-4-3-5-16(17)13-19(25)26/h2-10,12H,1,11,13H2,(H,25,26)(H,23,27,29).
What are the key properties of 2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid?
2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid has a molecular weight of 406.46 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 91391413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).