(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione

C28H22BrFN2O3S — CID 126143007

IUPAC(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Br)c2ccccc12
InChIInChI=1S/C28H22BrFN2O3S/c1-17-15-19(18(2)32(17)25-12-11-24(29)22-5-3-4-6-23(22)25)16-26-27(33)31(28(34)36-26)13-14-35-21-9-7-20(30)8-10-21/h3-12,15-16H,13-14H2,1-2H3/b26-16-
InChIKeyURLDJBRIEIRQMM-QQXSKIMKSA-N
MW565.46 g/mol
LogP7.26
Rot. Bonds6

About (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126143007) has the molecular formula C28H22BrFN2O3S and a molecular weight of 565.46 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID126143007
Molecular FormulaC28H22BrFN2O3S
Molecular Weight565.46 g/mol
Exact Mass564.05
IUPAC Name(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Br)c2ccccc12
InChIInChI=1S/C28H22BrFN2O3S/c1-17-15-19(18(2)32(17)25-12-11-24(29)22-5-3-4-6-23(22)25)16-26-27(33)31(28(34)36-26)13-14-35-21-9-7-20(30)8-10-21/h3-12,15-16H,13-14H2,1-2H3/b26-16-
InChIKeyURLDJBRIEIRQMM-QQXSKIMKSA-N
XLogP7.26
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.46
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126131742
(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126141559
(5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126131920
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126058755
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126058314
5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 71952088
(5E)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376942
5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 3588722
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126062836
(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126137749
(5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126141277
(5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126147212

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 126143007) is (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Br)c2ccccc12.
What is the InChIKey of (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is URLDJBRIEIRQMM-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H22BrFN2O3S/c1-17-15-19(18(2)32(17)25-12-11-24(29)22-5-3-4-6-23(22)25)16-26-27(33)31(28(34)36-26)13-14-35-21-9-7-20(30)8-10-21/h3-12,15-16H,13-14H2,1-2H3/b26-16-.
What are the key properties of (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 565.46 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126143007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).