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

C16H9BrCl2N2O2S — CID 137063084

IUPAC(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C/c1cc(Br)ccc1O
InChIInChI=1S/C16H9BrCl2N2O2S/c17-9-1-4-13(22)8(5-9)6-14-15(23)21-16(24-14)20-10-2-3-11(18)12(19)7-10/h1-7,22H,(H,20,21,23)/b14-6+
InChIKeyNAXILNFEEAMKKO-MKMNVTDBSA-N
MW444.14 g/mol
LogP5.35
Rot. Bonds2

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

(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137063084) has the molecular formula C16H9BrCl2N2O2S and a molecular weight of 444.14 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137063084
Molecular FormulaC16H9BrCl2N2O2S
Molecular Weight444.14 g/mol
Exact Mass441.89
IUPAC Name(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C/c1cc(Br)ccc1O
InChIInChI=1S/C16H9BrCl2N2O2S/c17-9-1-4-13(22)8(5-9)6-14-15(23)21-16(24-14)20-10-2-3-11(18)12(19)7-10/h1-7,22H,(H,20,21,23)/b14-6+
InChIKeyNAXILNFEEAMKKO-MKMNVTDBSA-N
XLogP5.35
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.14
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137019969
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 135782014
(5E)-2-(4-bromophenyl)imino-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135765206
(5Z)-2-(4-bromophenyl)imino-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135748215
(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064791
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 136849028
(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135648090
(5Z)-2-(3,4-dichlorophenyl)imino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135563148
(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137155744
(5E)-5-[(4-chlorophenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 136782340
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135487181
(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137118669

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 137063084) is (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C/c1cc(Br)ccc1O.
What is the InChIKey of (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is NAXILNFEEAMKKO-MKMNVTDBSA-N. The full InChI is InChI=1S/C16H9BrCl2N2O2S/c17-9-1-4-13(22)8(5-9)6-14-15(23)21-16(24-14)20-10-2-3-11(18)12(19)7-10/h1-7,22H,(H,20,21,23)/b14-6+.
What are the key properties of (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 444.14 g/mol, XLogP of 5.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137063084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).