(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C20H18BrNO2S2 — CID 126012150

IUPAC(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)SC1=S
InChIInChI=1S/C20H18BrNO2S2/c1-3-22-19(23)18(26-20(22)25)11-15-8-9-17(16(21)10-15)24-12-14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3/b18-11-
InChIKeyFRCLJYFKTMBGNA-WQRHYEAKSA-N
MW448.41 g/mol
LogP5.56
Rot. Bonds5

About (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126012150) has the molecular formula C20H18BrNO2S2 and a molecular weight of 448.41 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126012150
Molecular FormulaC20H18BrNO2S2
Molecular Weight448.41 g/mol
Exact Mass447.00
IUPAC Name(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)SC1=S
InChIInChI=1S/C20H18BrNO2S2/c1-3-22-19(23)18(26-20(22)25)11-15-8-9-17(16(21)10-15)24-12-14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3/b18-11-
InChIKeyFRCLJYFKTMBGNA-WQRHYEAKSA-N
XLogP5.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.41
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one 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)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 43834657
4-[[2-bromo-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3998939
(5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344505
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126014631
(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126252662
2-[5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 5050833
(5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126014275
(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203822
(5Z)-5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126386035
(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126066716
(5Z)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126384456
(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2202093

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126012150) is (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)SC1=S.
What is the InChIKey of (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FRCLJYFKTMBGNA-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H18BrNO2S2/c1-3-22-19(23)18(26-20(22)25)11-15-8-9-17(16(21)10-15)24-12-14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3/b18-11-.
What are the key properties of (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 448.41 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126012150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).