ethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C21H19ClN2O4S — CID 137129012

IUPACethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-3-27-19(25)12-28-15-9-7-14(8-10-15)11-18-20(26)24-21(29-18)23-17-6-4-5-16(22)13(17)2/h4-11H,3,12H2,1-2H3,(H,23,24,26)/b18-11+
InChIKeyUJHXZBBJTYPNBP-WOJGMQOQSA-N
MW430.91 g/mol
LogP4.48
Rot. Bonds6

About ethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 137129012) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID137129012
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Nameethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-3-27-19(25)12-28-15-9-7-14(8-10-15)11-18-20(26)24-21(29-18)23-17-6-4-5-16(22)13(17)2/h4-11H,3,12H2,1-2H3,(H,23,24,26)/b18-11+
InChIKeyUJHXZBBJTYPNBP-WOJGMQOQSA-N
XLogP4.48
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137064803
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135708558
ethyl 2-[2-bromo-6-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137129089
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137129137
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137022134
4-[[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137077241
ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 135527530
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135435666
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135448778
2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 137077320
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137059505
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137018025

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 137129012) is ethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1.
What is the InChIKey of ethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is UJHXZBBJTYPNBP-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-3-27-19(25)12-28-15-9-7-14(8-10-15)11-18-20(26)24-21(29-18)23-17-6-4-5-16(22)13(17)2/h4-11H,3,12H2,1-2H3,(H,23,24,26)/b18-11+.
What are the key properties of ethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
ethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 430.91 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 137129012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).