2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid

C18H20ClN3O6S — CID 168624712

IUPAC2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(OCC)c(OCC(=O)O)cc2Cl)n1
InChIInChI=1S/C18H20ClN3O6S/c1-3-26-14-5-11(13(19)7-15(14)28-9-16(23)24)8-20-22-18-21-12(10-29-18)6-17(25)27-4-2/h5,7-8,10H,3-4,6,9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySDORIGQQJLIMLY-UHFFFAOYSA-N
MW441.89 g/mol
LogP3.21
Rot. Bonds11

About 2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 168624712) has the molecular formula C18H20ClN3O6S and a molecular weight of 441.89 g/mol. Its IUPAC name is 2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID168624712
Molecular FormulaC18H20ClN3O6S
Molecular Weight441.89 g/mol
Exact Mass441.08
IUPAC Name2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(OCC)c(OCC(=O)O)cc2Cl)n1
InChIInChI=1S/C18H20ClN3O6S/c1-3-26-14-5-11(13(19)7-15(14)28-9-16(23)24)8-20-22-18-21-12(10-29-18)6-17(25)27-4-2/h5,7-8,10H,3-4,6,9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySDORIGQQJLIMLY-UHFFFAOYSA-N
XLogP3.21
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

ethyl 2-[5-chloro-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168618891
ethyl 2-[5-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]propanoate
CID 168624696
2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid
CID 168622919
ethyl 2-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624590
ethyl 2-[2-[2-[(2-chloro-4-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625012
ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623044
ethyl 2-[2-[2-[(5-chloro-2-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625038
ethyl 2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168600692
ethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623506
ethyl 2-[2-[2-[(5-chloro-2-fluoro-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622977
ethyl 2-[2-[2-[(5-chloro-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622889
ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624331

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 168624712) is 2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid is CCOC(=O)Cc1csc(NN=Cc2cc(OCC)c(OCC(=O)O)cc2Cl)n1.
What is the InChIKey of 2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is SDORIGQQJLIMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O6S/c1-3-26-14-5-11(13(19)7-15(14)28-9-16(23)24)8-20-22-18-21-12(10-29-18)6-17(25)27-4-2/h5,7-8,10H,3-4,6,9H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 441.89 g/mol, XLogP of 3.21, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 168624712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).