(5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one

C17H12BrN3O5S — CID 137089341

IUPAC(5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccccc1/N=C1\NC(=O)/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)S1
InChIInChI=1S/C17H12BrN3O5S/c1-26-13-5-3-2-4-12(13)19-17-20-16(23)14(27-17)7-9-6-10(21(24)25)8-11(18)15(9)22/h2-8,22H,1H3,(H,19,20,23)/b14-7-
InChIKeyYDOMWGICYPRZKT-AUWJEWJLSA-N
MW450.27 g/mol
LogP3.96
Rot. Bonds4

About (5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137089341) has the molecular formula C17H12BrN3O5S and a molecular weight of 450.27 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137089341
Molecular FormulaC17H12BrN3O5S
Molecular Weight450.27 g/mol
Exact Mass448.97
IUPAC Name(5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccccc1/N=C1\NC(=O)/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)S1
InChIInChI=1S/C17H12BrN3O5S/c1-26-13-5-3-2-4-12(13)19-17-20-16(23)14(27-17)7-9-6-10(21(24)25)8-11(18)15(9)22/h2-8,22H,1H3,(H,19,20,23)/b14-7-
InChIKeyYDOMWGICYPRZKT-AUWJEWJLSA-N
XLogP3.96
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.27
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135641348
2-(2-ethoxyphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486624
2-(2-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486739
2-(2-bromophenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135463935
2-[(Z)-[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenolate
CID 135676554
(5E)-2-(2-methoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844528
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135488680
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137064010
5-benzylidene-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486652
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124664112
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137063472
(5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137089149

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137089341) is (5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccccc1/N=C1\NC(=O)/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)S1.
What is the InChIKey of (5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is YDOMWGICYPRZKT-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H12BrN3O5S/c1-26-13-5-3-2-4-12(13)19-17-20-16(23)14(27-17)7-9-6-10(21(24)25)8-11(18)15(9)22/h2-8,22H,1H3,(H,19,20,23)/b14-7-.
What are the key properties of (5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 450.27 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137089341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).