methyl 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate

C21H18Cl2N2O5S — CID 137050782

IUPACmethyl 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)ccc1OCC(=O)OC
InChIInChI=1S/C21H18Cl2N2O5S/c1-3-29-16-9-12(7-8-15(16)30-11-18(26)28-2)10-17-20(27)25-21(31-17)24-14-6-4-5-13(22)19(14)23/h4-10H,3,11H2,1-2H3,(H,24,25,27)/b17-10+
InChIKeyPMXCIPGSPOOREE-LICLKQGHSA-N
MW481.36 g/mol
LogP4.84
Rot. Bonds7

About methyl 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate

methyl 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate (PubChem CID 137050782) has the molecular formula C21H18Cl2N2O5S and a molecular weight of 481.36 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
PubChem CID137050782
Molecular FormulaC21H18Cl2N2O5S
Molecular Weight481.36 g/mol
Exact Mass480.03
IUPAC Namemethyl 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)ccc1OCC(=O)OC
InChIInChI=1S/C21H18Cl2N2O5S/c1-3-29-16-9-12(7-8-15(16)30-11-18(26)28-2)10-17-20(27)25-21(31-17)24-14-6-4-5-13(22)19(14)23/h4-10H,3,11H2,1-2H3,(H,24,25,27)/b17-10+
InChIKeyPMXCIPGSPOOREE-LICLKQGHSA-N
XLogP4.84
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 135527530
methyl 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 137080070
2-[4-[(Z)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 135438320
2-(2,3-dichlorophenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135406807
2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 137080365
methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137080577
2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 137081063
2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 137050450
(5Z)-2-(2,3-dichlorophenyl)imino-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137122289
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135435666
2-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137080549
(5Z)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137069519

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate (CID 137050782) is methyl 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate is CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?
The InChIKey is PMXCIPGSPOOREE-LICLKQGHSA-N. The full InChI is InChI=1S/C21H18Cl2N2O5S/c1-3-29-16-9-12(7-8-15(16)30-11-18(26)28-2)10-17-20(27)25-21(31-17)24-14-6-4-5-13(22)19(14)23/h4-10H,3,11H2,1-2H3,(H,24,25,27)/b17-10+.
What are the key properties of methyl 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?
methyl 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate has a molecular weight of 481.36 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 137050782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).