(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione

C20H17BrFNO5S — CID 126058755

IUPAC(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc(Br)c1OC
InChIInChI=1S/C20H17BrFNO5S/c1-26-16-10-12(9-15(21)18(16)27-2)11-17-19(24)23(20(25)29-17)7-8-28-14-5-3-13(22)4-6-14/h3-6,9-11H,7-8H2,1-2H3/b17-11-
InChIKeySDDMGMKCYLECIX-BOPFTXTBSA-N
MW482.33 g/mol
LogP4.72
Rot. Bonds7

About (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126058755) has the molecular formula C20H17BrFNO5S and a molecular weight of 482.33 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID126058755
Molecular FormulaC20H17BrFNO5S
Molecular Weight482.33 g/mol
Exact Mass481.00
IUPAC Name(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc(Br)c1OC
InChIInChI=1S/C20H17BrFNO5S/c1-26-16-10-12(9-15(21)18(16)27-2)11-17-19(24)23(20(25)29-17)7-8-28-14-5-3-13(22)4-6-14/h3-6,9-11H,7-8H2,1-2H3/b17-11-
InChIKeySDDMGMKCYLECIX-BOPFTXTBSA-N
XLogP4.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 54.72
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

(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126062836
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126061000
(5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126246736
(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126063427
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126058314
5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 3588722
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220746
(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126057265
methyl 2-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1317998
methyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2929180
5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2911218
(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126059717

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 126058755) is (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc(Br)c1OC.
What is the InChIKey of (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is SDDMGMKCYLECIX-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H17BrFNO5S/c1-26-16-10-12(9-15(21)18(16)27-2)11-17-19(24)23(20(25)29-17)7-8-28-14-5-3-13(22)4-6-14/h3-6,9-11H,7-8H2,1-2H3/b17-11-.
What are the key properties of (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 482.33 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126058755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).