(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide

C17H20N4O2S — CID 135726806

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide
SMILESC/C(=N\NC(=O)[C@H](C)Sc1nc(C)cc(C)n1)c1ccccc1O
InChIInChI=1S/C17H20N4O2S/c1-10-9-11(2)19-17(18-10)24-13(4)16(23)21-20-12(3)14-7-5-6-8-15(14)22/h5-9,13,22H,1-4H3,(H,21,23)/b20-12+/t13-/m0/s1
InChIKeyXHNWSESAYIPJAO-DZUMZMOTSA-N
MW344.44 g/mol
LogP2.82
Rot. Bonds5

About (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide

(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide (PubChem CID 135726806) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide
PubChem CID135726806
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide
SMILESC/C(=N\NC(=O)[C@H](C)Sc1nc(C)cc(C)n1)c1ccccc1O
InChIInChI=1S/C17H20N4O2S/c1-10-9-11(2)19-17(18-10)24-13(4)16(23)21-20-12(3)14-7-5-6-8-15(14)22/h5-9,13,22H,1-4H3,(H,21,23)/b20-12+/t13-/m0/s1
InChIKeyXHNWSESAYIPJAO-DZUMZMOTSA-N
XLogP2.82
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(2S)-1-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide
CID 136759335
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide
CID 4230731
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 976741
(2S)-N-(3-acetamidophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417263
(2R)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-naphthalen-2-yloxypropanamide
CID 135794374
2-hydroxy-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135472588
[1-(2-hydroxyphenyl)ethylideneamino]urea
CID 2732242
2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid
CID 27522233
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide
CID 135517113
(2R)-N-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 975208
(2S)-N-(4-bromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 1132604
(2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417261

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide?
The IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide (CID 135726806) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide is C/C(=N\NC(=O)[C@H](C)Sc1nc(C)cc(C)n1)c1ccccc1O.
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide?
The InChIKey is XHNWSESAYIPJAO-DZUMZMOTSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-10-9-11(2)19-17(18-10)24-13(4)16(23)21-20-12(3)14-7-5-6-8-15(14)22/h5-9,13,22H,1-4H3,(H,21,23)/b20-12+/t13-/m0/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide has a molecular weight of 344.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide is sourced from PubChem (CID 135726806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).