(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione

C26H21BrFNO4S — CID 126049851

IUPAC(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(OCCN2C(=O)S/C(=C\c3cc(Br)ccc3OCc3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C26H21BrFNO4S/c1-17-5-8-22(9-6-17)32-12-11-29-25(30)24(34-26(29)31)15-19-14-20(27)7-10-23(19)33-16-18-3-2-4-21(28)13-18/h2-10,13-15H,11-12,16H2,1H3/b24-15-
InChIKeyMEPHUJNBTVUCAF-IWIPYMOSSA-N
MW542.43 g/mol
LogP6.59
Rot. Bonds8

About (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126049851) has the molecular formula C26H21BrFNO4S and a molecular weight of 542.43 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID126049851
Molecular FormulaC26H21BrFNO4S
Molecular Weight542.43 g/mol
Exact Mass541.04
IUPAC Name(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(OCCN2C(=O)S/C(=C\c3cc(Br)ccc3OCc3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C26H21BrFNO4S/c1-17-5-8-22(9-6-17)32-12-11-29-25(30)24(34-26(29)31)15-19-14-20(27)7-10-23(19)33-16-18-3-2-4-21(28)13-18/h2-10,13-15H,11-12,16H2,1H3/b24-15-
InChIKeyMEPHUJNBTVUCAF-IWIPYMOSSA-N
XLogP6.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.43
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126057235
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126058314
2-[(5E)-5-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126143805
2-[[4-bromo-2-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126060766
methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126109242
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 2179354
propan-2-yl 2-[(5E)-5-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126106300
(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21377154
(5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126059524
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126141568
(5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126103724
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126063349

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 126049851) is (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(OCCN2C(=O)S/C(=C\c3cc(Br)ccc3OCc3cccc(F)c3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MEPHUJNBTVUCAF-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H21BrFNO4S/c1-17-5-8-22(9-6-17)32-12-11-29-25(30)24(34-26(29)31)15-19-14-20(27)7-10-23(19)33-16-18-3-2-4-21(28)13-18/h2-10,13-15H,11-12,16H2,1H3/b24-15-.
What are the key properties of (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 542.43 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126049851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).