(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one

C22H14BrCl2FN4O2S — CID 126071934

IUPAC(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)S/C1=N/c1ccc(Br)c(Cl)c1
InChIInChI=1S/C22H14BrCl2FN4O2S/c1-2-30-20(31)18(33-22(30)28-13-6-7-15(23)16(24)10-13)9-12-4-3-5-14(8-12)32-19-17(26)11-27-21(25)29-19/h3-11H,2H2,1H3/b18-9-,28-22+
InChIKeyTWUXWVHIRPWGDE-MUBOKUAQSA-N
MW568.26 g/mol
LogP7.10
Rot. Bonds5

About (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one

(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 126071934) has the molecular formula C22H14BrCl2FN4O2S and a molecular weight of 568.26 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
PubChem CID126071934
Molecular FormulaC22H14BrCl2FN4O2S
Molecular Weight568.26 g/mol
Exact Mass565.94
IUPAC Name(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)S/C1=N/c1ccc(Br)c(Cl)c1
InChIInChI=1S/C22H14BrCl2FN4O2S/c1-2-30-20(31)18(33-22(30)28-13-6-7-15(23)16(24)10-13)9-12-4-3-5-14(8-12)32-19-17(26)11-27-21(25)29-19/h3-11H,2H2,1H3/b18-9-,28-22+
InChIKeyTWUXWVHIRPWGDE-MUBOKUAQSA-N
XLogP7.10
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.26
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-ethyl-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)-3-[(2-bromophenyl)methyl]-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 17255941
(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126277475
(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126156726
(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126171898
(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126199393
(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 126024707
N-(4-bromophenyl)-2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126175736
(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 126025215
(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 126019653
(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 126021040
(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126234618
2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide
CID 126157947

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one (CID 126071934) is (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)S/C1=N/c1ccc(Br)c(Cl)c1.
What is the InChIKey of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one?
The InChIKey is TWUXWVHIRPWGDE-MUBOKUAQSA-N. The full InChI is InChI=1S/C22H14BrCl2FN4O2S/c1-2-30-20(31)18(33-22(30)28-13-6-7-15(23)16(24)10-13)9-12-4-3-5-14(8-12)32-19-17(26)11-27-21(25)29-19/h3-11H,2H2,1H3/b18-9-,28-22+.
What are the key properties of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one?
(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 568.26 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126071934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).