(2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid

C18H19NO4S — CID 126245097

IUPAC(2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid
SMILESCOc1cccc(/C=N/c2ccccc2SC)c1O[C@H](C)C(=O)O
InChIInChI=1S/C18H19NO4S/c1-12(18(20)21)23-17-13(7-6-9-15(17)22-2)11-19-14-8-4-5-10-16(14)24-3/h4-12H,1-3H3,(H,20,21)/b19-11+/t12-/m1/s1
InChIKeyOIOUHDVHMQIGKA-ZGXHQARYSA-N
MW345.42 g/mol
LogP4.02
Rot. Bonds7

About (2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid

(2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid (PubChem CID 126245097) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid
PubChem CID126245097
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid
SMILESCOc1cccc(/C=N/c2ccccc2SC)c1O[C@H](C)C(=O)O
InChIInChI=1S/C18H19NO4S/c1-12(18(20)21)23-17-13(7-6-9-15(17)22-2)11-19-14-8-4-5-10-16(14)24-3/h4-12H,1-3H3,(H,20,21)/b19-11+/t12-/m1/s1
InChIKeyOIOUHDVHMQIGKA-ZGXHQARYSA-N
XLogP4.02
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2-methoxy-6-[(2-methoxyphenyl)iminomethyl]phenoxy]propanoic acid
CID 126243355
(2R)-2-[2-[(2,4-difluorophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126247832
(2R)-2-[2-(hydroxyiminomethyl)-6-methoxyphenoxy]propanoic acid
CID 126251082
2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenol
CID 135595546
(2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126247853
(2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126236940
2-[2-methoxy-6-[[(2-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 3294839
5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid
CID 126238876
(2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126239591
(2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126249537
(2S)-2-[2-methoxy-6-[(Z)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]propanoic acid
CID 126240172
(2S)-2-[2-methoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126238421

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid (CID 126245097) is (2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid is COc1cccc(/C=N/c2ccccc2SC)c1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid?
The InChIKey is OIOUHDVHMQIGKA-ZGXHQARYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12(18(20)21)23-17-13(7-6-9-15(17)22-2)11-19-14-8-4-5-10-16(14)24-3/h4-12H,1-3H3,(H,20,21)/b19-11+/t12-/m1/s1.
What are the key properties of (2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid?
(2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid has a molecular weight of 345.42 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126245097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).