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

C16H14N2O5S — CID 21209522

IUPAC2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
SMILESC=CCN1C(=O)/C(=C/c2cccc(OCC(=O)O)c2)C(=O)NC1=S
InChIInChI=1S/C16H14N2O5S/c1-2-6-18-15(22)12(14(21)17-16(18)24)8-10-4-3-5-11(7-10)23-9-13(19)20/h2-5,7-8H,1,6,9H2,(H,19,20)(H,17,21,24)/b12-8+
InChIKeyMQVKMHIMJSOCEH-XYOKQWHBSA-N
MW346.36 g/mol
LogP0.96
Rot. Bonds6

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

2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid (PubChem CID 21209522) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
PubChem CID21209522
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
SMILESC=CCN1C(=O)/C(=C/c2cccc(OCC(=O)O)c2)C(=O)NC1=S
InChIInChI=1S/C16H14N2O5S/c1-2-6-18-15(22)12(14(21)17-16(18)24)8-10-4-3-5-11(7-10)23-9-13(19)20/h2-5,7-8H,1,6,9H2,(H,19,20)(H,17,21,24)/b12-8+
InChIKeyMQVKMHIMJSOCEH-XYOKQWHBSA-N
XLogP0.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.96
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': '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-pentoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91117525
5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91030061
2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 91568056
5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 5220602
2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126074658
1-prop-2-enyl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91007663
2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid
CID 91391413
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6041621
2-[5-bromo-4-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1325025
2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 2930333
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258241

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid (CID 21209522) is 2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid is C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)O)c2)C(=O)NC1=S.
What is the InChIKey of 2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is MQVKMHIMJSOCEH-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-2-6-18-15(22)12(14(21)17-16(18)24)8-10-4-3-5-11(7-10)23-9-13(19)20/h2-5,7-8H,1,6,9H2,(H,19,20)(H,17,21,24)/b12-8+.
What are the key properties of 2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 346.36 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 21209522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).