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

C20H15BrFNO5S — CID 1326582

IUPACmethyl 2-[5-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)SC(=Cc2ccc(OCc3ccccc3F)c(Br)c2)C1=O
InChIInChI=1S/C20H15BrFNO5S/c1-27-18(24)10-23-19(25)17(29-20(23)26)9-12-6-7-16(14(21)8-12)28-11-13-4-2-3-5-15(13)22/h2-9H,10-11H2,1H3
InChIKeyRJPKWXCGWCOEJN-UHFFFAOYSA-N
MW480.31 g/mol
LogP4.38
Rot. Bonds6

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

methyl 2-[5-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 1326582) has the molecular formula C20H15BrFNO5S and a molecular weight of 480.31 g/mol. Its IUPAC name is methyl 2-[5-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID1326582
Molecular FormulaC20H15BrFNO5S
Molecular Weight480.31 g/mol
Exact Mass478.98
IUPAC Namemethyl 2-[5-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)SC(=Cc2ccc(OCc3ccccc3F)c(Br)c2)C1=O
InChIInChI=1S/C20H15BrFNO5S/c1-27-18(24)10-23-19(25)17(29-20(23)26)9-12-6-7-16(14(21)8-12)28-11-13-4-2-3-5-15(13)22/h2-9H,10-11H2,1H3
InChIKeyRJPKWXCGWCOEJN-UHFFFAOYSA-N
XLogP4.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 54.38
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

ethyl 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126050941
ethyl 2-[5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3537101
2-[2-bromo-4-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2177902
methyl 2-[(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2174760
methyl 2-[(5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1303609
N-(4-bromophenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126169187
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126233181
methyl 2-[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6250581
ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126054580
2-[(5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126147013
5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 1284083
methyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177866

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[5-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 1326582) is methyl 2-[5-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)SC(=Cc2ccc(OCc3ccccc3F)c(Br)c2)C1=O.
What is the InChIKey of methyl 2-[5-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is RJPKWXCGWCOEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFNO5S/c1-27-18(24)10-23-19(25)17(29-20(23)26)9-12-6-7-16(14(21)8-12)28-11-13-4-2-3-5-15(13)22/h2-9H,10-11H2,1H3.
What are the key properties of methyl 2-[5-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[5-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 480.31 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1326582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).