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

C17H11BrCl2N2O2S — CID 135431165

IUPAC2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2S/C(=N\c3ccc(Br)cc3Cl)NC2=O)cc1Cl
InChIInChI=1S/C17H11BrCl2N2O2S/c1-24-14-5-2-9(6-12(14)20)7-15-16(23)22-17(25-15)21-13-4-3-10(18)8-11(13)19/h2-8H,1H3,(H,21,22,23)
InChIKeyQQQCSKXFWMQKBN-UHFFFAOYSA-N
MW458.16 g/mol
LogP5.66
Rot. Bonds3

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

2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135431165) has the molecular formula C17H11BrCl2N2O2S and a molecular weight of 458.16 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135431165
Molecular FormulaC17H11BrCl2N2O2S
Molecular Weight458.16 g/mol
Exact Mass455.91
IUPAC Name2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2S/C(=N\c3ccc(Br)cc3Cl)NC2=O)cc1Cl
InChIInChI=1S/C17H11BrCl2N2O2S/c1-24-14-5-2-9(6-12(14)20)7-15-16(23)22-17(25-15)21-13-4-3-10(18)8-11(13)19/h2-8H,1H3,(H,21,22,23)
InChIKeyQQQCSKXFWMQKBN-UHFFFAOYSA-N
XLogP5.66
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.16
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135696965
(5Z)-2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135641342
(5E)-2-(4-bromo-2-methylphenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135494750
(5Z)-5-[(3-chloro-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137075264
5-[(3-chloro-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135543283
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064556
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135448786
(5Z)-2-(4-bromophenyl)imino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137021418
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135448811
(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137173630
(5E)-2-(2-chlorophenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135569411
(5Z)-2-(2,4-dichlorophenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135535360

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135431165) is 2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(C=C2S/C(=N\c3ccc(Br)cc3Cl)NC2=O)cc1Cl.
What is the InChIKey of 2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is QQQCSKXFWMQKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl2N2O2S/c1-24-14-5-2-9(6-12(14)20)7-15-16(23)22-17(25-15)21-13-4-3-10(18)8-11(13)19/h2-8H,1H3,(H,21,22,23).
What are the key properties of 2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 458.16 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135431165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).