2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid

C18H20N4O4S — CID 2857284

IUPAC2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1cc(C)nc(SC(C)C(=O)NN=Cc2ccc(OCC(=O)O)cc2)n1
InChIInChI=1S/C18H20N4O4S/c1-11-8-12(2)21-18(20-11)27-13(3)17(25)22-19-9-14-4-6-15(7-5-14)26-10-16(23)24/h4-9,13H,10H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyMGWBTJGVHRCXTM-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.19
Rot. Bonds8

About 2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 2857284) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID2857284
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1cc(C)nc(SC(C)C(=O)NN=Cc2ccc(OCC(=O)O)cc2)n1
InChIInChI=1S/C18H20N4O4S/c1-11-8-12(2)21-18(20-11)27-13(3)17(25)22-19-9-14-4-6-15(7-5-14)26-10-16(23)24/h4-9,13H,10H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyMGWBTJGVHRCXTM-UHFFFAOYSA-N
XLogP2.19
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126148037
(2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126134346
2-[4-[(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenoxy]acetic acid
CID 3364097
2-[4-[(Z)-[[2-(4-methoxyanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 7933088
(2S)-N-[(Z)-(4-methylphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126122182
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide
CID 110510860
methyl 2-[4-[(E)-(2-methylpropanoylhydrazinylidene)methyl]phenoxy]acetate
CID 94833193
2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide
CID 3110478
propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 3965917
2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid
CID 9256110
(2R)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126137049
[4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate
CID 126124421

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid (CID 2857284) is 2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid is Cc1cc(C)nc(SC(C)C(=O)NN=Cc2ccc(OCC(=O)O)cc2)n1.
What is the InChIKey of 2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is MGWBTJGVHRCXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-11-8-12(2)21-18(20-11)27-13(3)17(25)22-19-9-14-4-6-15(7-5-14)26-10-16(23)24/h4-9,13H,10H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 388.45 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 2857284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).