2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid

C13H17NO4S — CID 135659298

IUPAC2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(/N=C(\C)c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-8(10-4-3-9(15)7-12(10)16)14-11(13(17)18)5-6-19-2/h3-4,7,11,15-16H,5-6H2,1-2H3,(H,17,18)/b14-8+
InChIKeyBVBDQQORDPHDCT-RIYZIHGNSA-N
MW283.35 g/mol
LogP2.11
Rot. Bonds6

About 2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid

2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid (PubChem CID 135659298) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid
PubChem CID135659298
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(/N=C(\C)c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-8(10-4-3-9(15)7-12(10)16)14-11(13(17)18)5-6-19-2/h3-4,7,11,15-16H,5-6H2,1-2H3,(H,17,18)/b14-8+
InChIKeyBVBDQQORDPHDCT-RIYZIHGNSA-N
XLogP2.11
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid
CID 135937270
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid
CID 25141714
2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
CID 70606122
2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
2,4-dihydroxybenzoic acid
CID 1491
2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid
CID 154929034
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid
CID 158995174
2-[1-(6-hydroxy-1,3-benzothiazol-2-yl)ethylideneamino]butanoic acid
CID 136503178
4-[N-(dimethylamino)-C-methylcarbonimidoyl]benzene-1,3-diol
CID 137202429
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid (CID 135659298) is 2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid is CSCCC(/N=C(\C)c1ccc(O)cc1O)C(=O)O.
What is the InChIKey of 2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid?
The InChIKey is BVBDQQORDPHDCT-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-8(10-4-3-9(15)7-12(10)16)14-11(13(17)18)5-6-19-2/h3-4,7,11,15-16H,5-6H2,1-2H3,(H,17,18)/b14-8+.
What are the key properties of 2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid?
2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid has a molecular weight of 283.35 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 135659298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).