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

C10H6BrN3O3S — CID 154791245

IUPAC(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)S1
InChIInChI=1S/C10H6BrN3O3S/c11-6-2-1-5(3-7(6)14(16)17)4-8-9(15)13-10(12)18-8/h1-4H,(H2,12,13,15)/b8-4-
InChIKeyQMZMFQSCRVRMSU-YWEYNIOJSA-N
MW328.15 g/mol
LogP2.50
Rot. Bonds2

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

(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 154791245) has the molecular formula C10H6BrN3O3S and a molecular weight of 328.15 g/mol. Its IUPAC name is (5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID154791245
Molecular FormulaC10H6BrN3O3S
Molecular Weight328.15 g/mol
Exact Mass326.93
IUPAC Name(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)S1
InChIInChI=1S/C10H6BrN3O3S/c11-6-2-1-5(3-7(6)14(16)17)4-8-9(15)13-10(12)18-8/h1-4H,(H2,12,13,15)/b8-4-
InChIKeyQMZMFQSCRVRMSU-YWEYNIOJSA-N
XLogP2.50
TPSA96.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 52.50
H-Bond Donors ≤ 52
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

5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128980
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841223
(5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 154791244
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137614
(2E)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-[(2-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135759606
4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
CID 171127983
5-[(3-fluoro-4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71378270
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1379699
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 86206726
(5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 138376656
(5Z)-2-imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135634856
4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 137244728

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (CID 154791245) is (5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)S1.
What is the InChIKey of (5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is QMZMFQSCRVRMSU-YWEYNIOJSA-N. The full InChI is InChI=1S/C10H6BrN3O3S/c11-6-2-1-5(3-7(6)14(16)17)4-8-9(15)13-10(12)18-8/h1-4H,(H2,12,13,15)/b8-4-.
What are the key properties of (5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 328.15 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 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-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 154791245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).