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

C24H26BrClN2O2S — CID 137070858

IUPAC(5E)-5-[(5-bromo-2-octoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCCCCCCCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C24H26BrClN2O2S/c1-2-3-4-5-6-7-14-30-21-13-8-18(25)15-17(21)16-22-23(29)28-24(31-22)27-20-11-9-19(26)10-12-20/h8-13,15-16H,2-7,14H2,1H3,(H,27,28,29)/b22-16+
InChIKeyGLDQZSBUXWZOKF-CJLVFECKSA-N
MW521.91 g/mol
LogP7.73
Rot. Bonds10

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

(5E)-5-[(5-bromo-2-octoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137070858) has the molecular formula C24H26BrClN2O2S and a molecular weight of 521.91 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-octoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-octoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137070858
Molecular FormulaC24H26BrClN2O2S
Molecular Weight521.91 g/mol
Exact Mass520.06
IUPAC Name(5E)-5-[(5-bromo-2-octoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCCCCCCCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C24H26BrClN2O2S/c1-2-3-4-5-6-7-14-30-21-13-8-18(25)15-17(21)16-22-23(29)28-24(31-22)27-20-11-9-19(26)10-12-20/h8-13,15-16H,2-7,14H2,1H3,(H,27,28,29)/b22-16+
InChIKeyGLDQZSBUXWZOKF-CJLVFECKSA-N
XLogP7.73
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.91
LogP ≤ 57.73
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'}

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Related Compounds

(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137075110
(5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137070940
(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139116
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137019969
(5Z)-5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137074887
(5Z)-5-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137074440
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135496013
[4-bromo-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 137069764
(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137079687
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139041
(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137050811
5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 135431166

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-octoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-bromo-2-octoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one (CID 137070858) is (5E)-5-[(5-bromo-2-octoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-bromo-2-octoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-bromo-2-octoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one is CCCCCCCCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(Cl)cc2)NC1=O.
What is the InChIKey of (5E)-5-[(5-bromo-2-octoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is GLDQZSBUXWZOKF-CJLVFECKSA-N. The full InChI is InChI=1S/C24H26BrClN2O2S/c1-2-3-4-5-6-7-14-30-21-13-8-18(25)15-17(21)16-22-23(29)28-24(31-22)27-20-11-9-19(26)10-12-20/h8-13,15-16H,2-7,14H2,1H3,(H,27,28,29)/b22-16+.
What are the key properties of (5E)-5-[(5-bromo-2-octoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(5-bromo-2-octoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 521.91 g/mol, XLogP of 7.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2-octoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137070858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).