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

C16H10BrN3O3S — CID 135841223

IUPAC(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10BrN3O3S/c17-12-7-6-10(8-13(12)20(22)23)9-14-15(21)19-16(24-14)18-11-4-2-1-3-5-11/h1-9H,(H,18,19,21)/b14-9-
InChIKeyGCTMGUWFJRFVSF-ZROIWOOFSA-N
MW404.25 g/mol
LogP4.25
Rot. Bonds3

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

(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 135841223) has the molecular formula C16H10BrN3O3S and a molecular weight of 404.25 g/mol. Its IUPAC name is (5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID135841223
Molecular FormulaC16H10BrN3O3S
Molecular Weight404.25 g/mol
Exact Mass402.96
IUPAC Name(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10BrN3O3S/c17-12-7-6-10(8-13(12)20(22)23)9-14-15(21)19-16(24-14)18-11-4-2-1-3-5-11/h1-9H,(H,18,19,21)/b14-9-
InChIKeyGCTMGUWFJRFVSF-ZROIWOOFSA-N
XLogP4.25
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137614
(5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135951038
(5Z)-5-[(2-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135628665
(2E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135759606
(5Z)-5-[(4-bromophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135527492
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135761067
(5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135627982
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064762
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154791245
(5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137034501
(5E)-2-(4-methoxyphenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137051085
5-[(4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135452040

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 135841223) is (5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of (5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is GCTMGUWFJRFVSF-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H10BrN3O3S/c17-12-7-6-10(8-13(12)20(22)23)9-14-15(21)19-16(24-14)18-11-4-2-1-3-5-11/h1-9H,(H,18,19,21)/b14-9-.
What are the key properties of (5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 404.25 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135841223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).