2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid

C23H23N3O6S — CID 168625134

IUPAC2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(OC(C(=O)O)c3ccccc3)c2)n1
InChIInChI=1S/C23H23N3O6S/c1-3-31-20(27)12-17-14-33-23(25-17)26-24-13-15-9-10-18(30-2)19(11-15)32-21(22(28)29)16-7-5-4-6-8-16/h4-11,13-14,21H,3,12H2,1-2H3,(H,25,26)(H,28,29)
InChIKeyXVDLRTUOJJEYNR-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.91
Rot. Bonds11

About 2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid

2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid (PubChem CID 168625134) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
PubChem CID168625134
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(OC(C(=O)O)c3ccccc3)c2)n1
InChIInChI=1S/C23H23N3O6S/c1-3-31-20(27)12-17-14-33-23(25-17)26-24-13-15-9-10-18(30-2)19(11-15)32-21(22(28)29)16-7-5-4-6-8-16/h4-11,13-14,21H,3,12H2,1-2H3,(H,25,26)(H,28,29)
InChIKeyXVDLRTUOJJEYNR-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
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 2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid with MolForge

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Related Compounds

ethyl 2-[2-[2-[[3,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622795
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-[(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-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624413
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-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624277
ethyl 2-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5348591
4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 168623645
ethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625301
ethyl 2-[2-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623638
ethyl 2-[2-[(2Z)-2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110533596

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid (CID 168625134) is 2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid is CCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(OC(C(=O)O)c3ccccc3)c2)n1.
What is the InChIKey of 2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid?
The InChIKey is XVDLRTUOJJEYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-3-31-20(27)12-17-14-33-23(25-17)26-24-13-15-9-10-18(30-2)19(11-15)32-21(22(28)29)16-7-5-4-6-8-16/h4-11,13-14,21H,3,12H2,1-2H3,(H,25,26)(H,28,29).
What are the key properties of 2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid?
2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid has a molecular weight of 469.52 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid is sourced from PubChem (CID 168625134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).