2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate

C18H13BrN3O4S- — CID 135960933

IUPAC2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate
SMILESCc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)S2)c1
InChIInChI=1S/C18H14BrN3O4S/c1-9-3-10(2)5-12(4-9)20-18-21-17(24)15(27-18)8-11-6-13(19)16(23)14(7-11)22(25)26/h3-8,23H,1-2H3,(H,20,21,24)/p-1/b15-8-
InChIKeyQINHDLJJDWNTFM-NVNXTCNLSA-M
MW447.29 g/mol
LogP3.94
Rot. Bonds3

About 2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate

2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate (PubChem CID 135960933) has the molecular formula C18H13BrN3O4S- and a molecular weight of 447.29 g/mol. Its IUPAC name is 2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate.

Molecular Properties

Compound Name2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate
PubChem CID135960933
Molecular FormulaC18H13BrN3O4S-
Molecular Weight447.29 g/mol
Exact Mass445.98
IUPAC Name2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate
SMILESCc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)S2)c1
InChIInChI=1S/C18H14BrN3O4S/c1-9-3-10(2)5-12(4-9)20-18-21-17(24)15(27-18)8-11-6-13(19)16(23)14(7-11)22(25)26/h3-8,23H,1-2H3,(H,20,21,24)/p-1/b15-8-
InChIKeyQINHDLJJDWNTFM-NVNXTCNLSA-M
XLogP3.94
TPSA107.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.94
H-Bond Donors ≤ 51
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'}

Analyze 2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135414153
5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135442315
5-[(4-bromophenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135500656
5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135498780
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137614
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841223
(5Z)-2-(3,5-dimethylphenyl)imino-5-[(4-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136844863
2-(3,5-dimethylphenyl)imino-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135527338
2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate
CID 135745701
5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135449372
4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate
CID 135665228
(5Z)-5-[(4-chlorophenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135957458

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate?
The IUPAC name of 2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate (CID 135960933) is 2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate.
What is the SMILES notation for 2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate?
The canonical SMILES for 2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate is Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)S2)c1.
What is the InChIKey of 2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate?
The InChIKey is QINHDLJJDWNTFM-NVNXTCNLSA-M. The full InChI is InChI=1S/C18H14BrN3O4S/c1-9-3-10(2)5-12(4-9)20-18-21-17(24)15(27-18)8-11-6-13(19)16(23)14(7-11)22(25)26/h3-8,23H,1-2H3,(H,20,21,24)/p-1/b15-8-.
What are the key properties of 2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate?
2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate has a molecular weight of 447.29 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate is sourced from PubChem (CID 135960933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).