(5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C22H21Br2ClN2O2S — CID 137070940

IUPAC(5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCCCCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)cc1Br
InChIInChI=1S/C22H21Br2ClN2O2S/c1-2-3-4-5-10-29-20-17(23)11-14(12-18(20)24)13-19-21(28)27-22(30-19)26-16-8-6-15(25)7-9-16/h6-9,11-13H,2-5,10H2,1H3,(H,26,27,28)/b19-13+
InChIKeySXJMWNPBCBJFKF-CPNJWEJPSA-N
MW572.75 g/mol
LogP7.72
Rot. Bonds8

About (5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137070940) has the molecular formula C22H21Br2ClN2O2S and a molecular weight of 572.75 g/mol. Its IUPAC name is (5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137070940
Molecular FormulaC22H21Br2ClN2O2S
Molecular Weight572.75 g/mol
Exact Mass569.94
IUPAC Name(5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCCCCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)cc1Br
InChIInChI=1S/C22H21Br2ClN2O2S/c1-2-3-4-5-10-29-20-17(23)11-14(12-18(20)24)13-19-21(28)27-22(30-19)26-16-8-6-15(25)7-9-16/h6-9,11-13H,2-5,10H2,1H3,(H,26,27,28)/b19-13+
InChIKeySXJMWNPBCBJFKF-CPNJWEJPSA-N
XLogP7.72
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-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

(5E)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070855
(5E)-5-[(5-bromo-2-octoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137070858
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137073735
(5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070240
(5E)-5-[(3-chloro-5-ethoxy-4-octoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070842
(5E)-5-[(3-chloro-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070852
(5E)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137070857
2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135483163
(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137075284
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137044185
(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137074955
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137024941

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137070940) is (5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCCCCCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)cc1Br.
What is the InChIKey of (5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is SXJMWNPBCBJFKF-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H21Br2ClN2O2S/c1-2-3-4-5-10-29-20-17(23)11-14(12-18(20)24)13-19-21(28)27-22(30-19)26-16-8-6-15(25)7-9-16/h6-9,11-13H,2-5,10H2,1H3,(H,26,27,28)/b19-13+.
What are the key properties of (5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 572.75 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137070940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).