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

C27H21BrFNO5S — CID 126228986

IUPAC(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C27H21BrFNO5S/c1-2-34-23-13-17(12-20(28)25(23)35-16-19-10-6-7-11-21(19)29)14-24-26(32)30(27(33)36-24)15-22(31)18-8-4-3-5-9-18/h3-14H,2,15-16H2,1H3/b24-14-
InChIKeyCWABUUWWAQQQPE-OYKKKHCWSA-N
MW570.44 g/mol
LogP6.49
Rot. Bonds9

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

(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (PubChem CID 126228986) has the molecular formula C27H21BrFNO5S and a molecular weight of 570.44 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
PubChem CID126228986
Molecular FormulaC27H21BrFNO5S
Molecular Weight570.44 g/mol
Exact Mass569.03
IUPAC Name(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C27H21BrFNO5S/c1-2-34-23-13-17(12-20(28)25(23)35-16-19-10-6-7-11-21(19)29)14-24-26(32)30(27(33)36-24)15-22(31)18-8-4-3-5-9-18/h3-14H,2,15-16H2,1H3/b24-14-
InChIKeyCWABUUWWAQQQPE-OYKKKHCWSA-N
XLogP6.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.44
LogP ≤ 56.49
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

2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide
CID 126184452
2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 126269233
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126233181
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664376
2-[(5E)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126142447
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126231665
(5E)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 94829767
3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126146287
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126226309
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664306
(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126269183
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 5022266

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (CID 126228986) is (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
The InChIKey is CWABUUWWAQQQPE-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H21BrFNO5S/c1-2-34-23-13-17(12-20(28)25(23)35-16-19-10-6-7-11-21(19)29)14-24-26(32)30(27(33)36-24)15-22(31)18-8-4-3-5-9-18/h3-14H,2,15-16H2,1H3/b24-14-.
What are the key properties of (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione has a molecular weight of 570.44 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126228986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).