(5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C27H22BrNO4S — CID 137424500

IUPAC(5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(COc1ccc(/C=C2\SC(=O)N(CCCBr)C2=O)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H22BrNO4S/c28-15-4-16-29-26(31)25(34-27(29)32)17-19-7-13-23(14-8-19)33-18-24(30)22-11-9-21(10-12-22)20-5-2-1-3-6-20/h1-3,5-14,17H,4,15-16,18H2/b25-17-
InChIKeyWTZPTZQEDSNTMY-UQQQWYQISA-N
MW536.45 g/mol
LogP6.44
Rot. Bonds9

About (5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 137424500) has the molecular formula C27H22BrNO4S and a molecular weight of 536.45 g/mol. Its IUPAC name is (5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID137424500
Molecular FormulaC27H22BrNO4S
Molecular Weight536.45 g/mol
Exact Mass535.05
IUPAC Name(5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(COc1ccc(/C=C2\SC(=O)N(CCCBr)C2=O)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H22BrNO4S/c28-15-4-16-29-26(31)25(34-27(29)32)17-19-7-13-23(14-8-19)33-18-24(30)22-11-9-21(10-12-22)20-5-2-1-3-6-20/h1-3,5-14,17H,4,15-16,18H2/b25-17-
InChIKeyWTZPTZQEDSNTMY-UQQQWYQISA-N
XLogP6.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.45
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-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

3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 137424431
2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126134572
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126230367
3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928050
methyl 2-[(5Z)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2174753
2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 75062328
4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126239376
(5E)-5-benzylidene-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 7368541
2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 21380255
4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 4515630
2-[4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126231517
(5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 118327097

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 137424500) is (5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(COc1ccc(/C=C2\SC(=O)N(CCCBr)C2=O)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WTZPTZQEDSNTMY-UQQQWYQISA-N. The full InChI is InChI=1S/C27H22BrNO4S/c28-15-4-16-29-26(31)25(34-27(29)32)17-19-7-13-23(14-8-19)33-18-24(30)22-11-9-21(10-12-22)20-5-2-1-3-6-20/h1-3,5-14,17H,4,15-16,18H2/b25-17-.
What are the key properties of (5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 536.45 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 137424500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).