methyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C20H15ClFNO5S — CID 75340252

IUPACmethyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)SC(=Cc2ccccc2OCc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C20H15ClFNO5S/c1-27-18(24)10-23-19(25)17(29-20(23)26)9-12-5-2-3-8-16(12)28-11-13-14(21)6-4-7-15(13)22/h2-9H,10-11H2,1H3
InChIKeyIQUFKLZCDMWBLM-UHFFFAOYSA-N
MW435.86 g/mol
LogP4.27
Rot. Bonds6

About methyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

methyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 75340252) has the molecular formula C20H15ClFNO5S and a molecular weight of 435.86 g/mol. Its IUPAC name is methyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID75340252
Molecular FormulaC20H15ClFNO5S
Molecular Weight435.86 g/mol
Exact Mass435.03
IUPAC Namemethyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)SC(=Cc2ccccc2OCc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C20H15ClFNO5S/c1-27-18(24)10-23-19(25)17(29-20(23)26)9-12-5-2-3-8-16(12)28-11-13-14(21)6-4-7-15(13)22/h2-9H,10-11H2,1H3
InChIKeyIQUFKLZCDMWBLM-UHFFFAOYSA-N
XLogP4.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124668446
methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641588
methyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177866
propan-2-yl 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642761
tert-butyl 2-[5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4602562
2-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126134324
methyl 2-[5-bromo-4-[(E)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 124640772
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 5101612
(5E)-5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198745
5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904254
(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126350587
5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 50871118

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 75340252) is methyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)SC(=Cc2ccccc2OCc2c(F)cccc2Cl)C1=O.
What is the InChIKey of methyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is IQUFKLZCDMWBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFNO5S/c1-27-18(24)10-23-19(25)17(29-20(23)26)9-12-5-2-3-8-16(12)28-11-13-14(21)6-4-7-15(13)22/h2-9H,10-11H2,1H3.
What are the key properties of methyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 435.86 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 75340252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).