2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid

C16H18ClN3O4S — CID 168618271

IUPAC2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid
SMILESCCOc1cc(C=NNc2nc(C)cs2)cc(Cl)c1OC(C)C(=O)O
InChIInChI=1S/C16H18ClN3O4S/c1-4-23-13-6-11(7-18-20-16-19-9(2)8-25-16)5-12(17)14(13)24-10(3)15(21)22/h5-8,10H,4H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyYWFYVGSXSXMAQF-UHFFFAOYSA-N
MW383.86 g/mol
LogP3.80
Rot. Bonds8

About 2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid

2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid (PubChem CID 168618271) has the molecular formula C16H18ClN3O4S and a molecular weight of 383.86 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid
PubChem CID168618271
Molecular FormulaC16H18ClN3O4S
Molecular Weight383.86 g/mol
Exact Mass383.07
IUPAC Name2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid
SMILESCCOc1cc(C=NNc2nc(C)cs2)cc(Cl)c1OC(C)C(=O)O
InChIInChI=1S/C16H18ClN3O4S/c1-4-23-13-6-11(7-18-20-16-19-9(2)8-25-16)5-12(17)14(13)24-10(3)15(21)22/h5-8,10H,4H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyYWFYVGSXSXMAQF-UHFFFAOYSA-N
XLogP3.80
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 53.80
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

2-[2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-nitrophenoxy]propanoic acid
CID 168618281
methyl 2-[2-chloro-6-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]propanoate
CID 168624697
[2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 168618661
N-[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617223
2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 168629945
methyl 2-[(2Z)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate
CID 110531004
N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618411
ethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168618891
N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618778
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 110535551
N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide
CID 126020491
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578846

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid (CID 168618271) is 2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid is CCOc1cc(C=NNc2nc(C)cs2)cc(Cl)c1OC(C)C(=O)O.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid?
The InChIKey is YWFYVGSXSXMAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4S/c1-4-23-13-6-11(7-18-20-16-19-9(2)8-25-16)5-12(17)14(13)24-10(3)15(21)22/h5-8,10H,4H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid?
2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid has a molecular weight of 383.86 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 168618271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).