methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate

C21H17Cl2NO6S — CID 126242314

IUPACmethyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C21H17Cl2NO6S/c1-28-16-8-13(7-15(23)19(16)30-11-18(25)29-2)9-17-20(26)24(21(27)31-17)10-12-3-5-14(22)6-4-12/h3-9H,10-11H2,1-2H3/b17-9+
InChIKeyREASGZBLAVQFTJ-RQZCQDPDSA-N
MW482.34 g/mol
LogP4.79
Rot. Bonds7

About methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate

methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 126242314) has the molecular formula C21H17Cl2NO6S and a molecular weight of 482.34 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
PubChem CID126242314
Molecular FormulaC21H17Cl2NO6S
Molecular Weight482.34 g/mol
Exact Mass481.02
IUPAC Namemethyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C21H17Cl2NO6S/c1-28-16-8-13(7-15(23)19(16)30-11-18(25)29-2)9-17-20(26)24(21(27)31-17)10-12-3-5-14(22)6-4-12/h3-9H,10-11H2,1-2H3/b17-9+
InChIKeyREASGZBLAVQFTJ-RQZCQDPDSA-N
XLogP4.79
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2-chloro-6-methoxy-4-[(E)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2287007
3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2899189
methyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 124663754
2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126145339
2-[4-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 5227211
2-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 6307197
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6188254
ethyl 2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126251122
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6176584
methyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 126220034
methyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1235625
3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4182607

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (CID 126242314) is methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC.
What is the InChIKey of methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?
The InChIKey is REASGZBLAVQFTJ-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H17Cl2NO6S/c1-28-16-8-13(7-15(23)19(16)30-11-18(25)29-2)9-17-20(26)24(21(27)31-17)10-12-3-5-14(22)6-4-12/h3-9H,10-11H2,1-2H3/b17-9+.
What are the key properties of methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?
methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 482.34 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126242314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).