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

C20H15BrClNO5S — CID 2177866

IUPACmethyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O
InChIInChI=1S/C20H15BrClNO5S/c1-27-18(24)10-23-19(25)17(29-20(23)26)9-13-8-14(21)6-7-16(13)28-11-12-4-2-3-5-15(12)22/h2-9H,10-11H2,1H3/b17-9+
InChIKeyGYCONSOVGMMAIS-RQZCQDPDSA-N
MW496.77 g/mol
LogP4.89
Rot. Bonds6

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

methyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 2177866) has the molecular formula C20H15BrClNO5S and a molecular weight of 496.77 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID2177866
Molecular FormulaC20H15BrClNO5S
Molecular Weight496.77 g/mol
Exact Mass494.95
IUPAC Namemethyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O
InChIInChI=1S/C20H15BrClNO5S/c1-27-18(24)10-23-19(25)17(29-20(23)26)9-13-8-14(21)6-7-16(13)28-11-12-4-2-3-5-15(12)22/h2-9H,10-11H2,1H3/b17-9+
InChIKeyGYCONSOVGMMAIS-RQZCQDPDSA-N
XLogP4.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.77
LogP ≤ 54.89
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)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126281253
(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664446
ethyl 2-[(5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641027
ethyl 2-[(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126045255
2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 1344029
2-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126134324
butyl 5-[[2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126161419
N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126280070
methyl 2-[5-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1326582
N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126207395
ethyl 2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2283635
methyl 2-[5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 75340252

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 2177866) is methyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O.
What is the InChIKey of methyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is GYCONSOVGMMAIS-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H15BrClNO5S/c1-27-18(24)10-23-19(25)17(29-20(23)26)9-13-8-14(21)6-7-16(13)28-11-12-4-2-3-5-15(12)22/h2-9H,10-11H2,1H3/b17-9+.
What are the key properties of methyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 496.77 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2177866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).