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

C16H9Br2N3O4S — CID 137063472

IUPAC(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1cc(Br)ccc1O
InChIInChI=1S/C16H9Br2N3O4S/c17-9-1-4-13(22)8(5-9)6-14-15(23)20-16(26-14)19-12-3-2-10(21(24)25)7-11(12)18/h1-7,22H,(H,19,20,23)/b14-6+
InChIKeyBURQELYJQYUEDZ-MKMNVTDBSA-N
MW499.14 g/mol
LogP4.72
Rot. Bonds3

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

(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137063472) has the molecular formula C16H9Br2N3O4S and a molecular weight of 499.14 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137063472
Molecular FormulaC16H9Br2N3O4S
Molecular Weight499.14 g/mol
Exact Mass496.87
IUPAC Name(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1cc(Br)ccc1O
InChIInChI=1S/C16H9Br2N3O4S/c17-9-1-4-13(22)8(5-9)6-14-15(23)20-16(26-14)19-12-3-2-10(21(24)25)7-11(12)18/h1-7,22H,(H,19,20,23)/b14-6+
InChIKeyBURQELYJQYUEDZ-MKMNVTDBSA-N
XLogP4.72
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.14
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 135782014
2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486624
(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137118669
2-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137063187
[4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137063757
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137063084
(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137019984
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137019969
(5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137089341
(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135458961
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137021239
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137019986

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one (CID 137063472) is (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1cc(Br)ccc1O.
What is the InChIKey of (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is BURQELYJQYUEDZ-MKMNVTDBSA-N. The full InChI is InChI=1S/C16H9Br2N3O4S/c17-9-1-4-13(22)8(5-9)6-14-15(23)20-16(26-14)19-12-3-2-10(21(24)25)7-11(12)18/h1-7,22H,(H,19,20,23)/b14-6+.
What are the key properties of (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 499.14 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137063472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).