4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid

C23H23N3O6S — CID 168623645

IUPAC4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)n1
InChIInChI=1S/C23H23N3O6S/c1-3-31-21(27)11-18-14-33-23(25-18)26-24-12-16-6-9-19(20(10-16)30-2)32-13-15-4-7-17(8-5-15)22(28)29/h4-10,12,14H,3,11,13H2,1-2H3,(H,25,26)(H,28,29)
InChIKeyJFNNYEJTJKACRJ-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.98
Rot. Bonds11

About 4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid

4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 168623645) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID168623645
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)n1
InChIInChI=1S/C23H23N3O6S/c1-3-31-21(27)11-18-14-33-23(25-18)26-24-12-16-6-9-19(20(10-16)30-2)32-13-15-4-7-17(8-5-15)22(28)29/h4-10,12,14H,3,11,13H2,1-2H3,(H,25,26)(H,28,29)
InChIKeyJFNNYEJTJKACRJ-UHFFFAOYSA-N
XLogP3.98
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.98
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'}

Analyze 4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

ethyl 2-[2-[2-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623942
ethyl 2-[2-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623638
ethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624413
ethyl 2-[2-[2-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623931
ethyl 2-[2-[2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624846
ethyl 2-[2-[2-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624277
ethyl 2-[2-[2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622674
ethyl 2-[2-[2-[[4-methoxy-3-(phenoxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623394
ethyl 2-[2-[2-[(4-methoxy-3-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625059
ethyl 2-[2-[2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625126
ethyl 2-[2-[2-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623643
ethyl 2-[2-[2-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624897

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 168623645) is 4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is CCOC(=O)Cc1csc(NN=Cc2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)n1.
What is the InChIKey of 4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is JFNNYEJTJKACRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-3-31-21(27)11-18-14-33-23(25-18)26-24-12-16-6-9-19(20(10-16)30-2)32-13-15-4-7-17(8-5-15)22(28)29/h4-10,12,14H,3,11,13H2,1-2H3,(H,25,26)(H,28,29).
What are the key properties of 4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 469.52 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 168623645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).