[4-bromo-2-[(Z)-[(2Z)-2-hydroxyimino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate

C16H10BrN3O7S2 — CID 136906122

IUPAC[4-bromo-2-[(Z)-[(2Z)-2-hydroxyimino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
SMILESO=C1N/C(=N/O)S/C1=C\c1cc(Br)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10BrN3O7S2/c17-10-1-6-13(9(7-10)8-14-15(21)18-16(19-22)28-14)27-29(25,26)12-4-2-11(3-5-12)20(23)24/h1-8,22H,(H,18,19,21)/b14-8-
InChIKeyANSSCKMCVROVJJ-ZSOIEALJSA-N
MW500.31 g/mol
LogP3.07
Rot. Bonds5

About [4-bromo-2-[(Z)-[(2Z)-2-hydroxyimino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate

[4-bromo-2-[(Z)-[(2Z)-2-hydroxyimino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 136906122) has the molecular formula C16H10BrN3O7S2 and a molecular weight of 500.31 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[(2Z)-2-hydroxyimino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-[(2Z)-2-hydroxyimino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
PubChem CID136906122
Molecular FormulaC16H10BrN3O7S2
Molecular Weight500.31 g/mol
Exact Mass498.91
IUPAC Name[4-bromo-2-[(Z)-[(2Z)-2-hydroxyimino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
SMILESO=C1N/C(=N/O)S/C1=C\c1cc(Br)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10BrN3O7S2/c17-10-1-6-13(9(7-10)8-14-15(21)18-16(19-22)28-14)27-29(25,26)12-4-2-11(3-5-12)20(23)24/h1-8,22H,(H,18,19,21)/b14-8-
InChIKeyANSSCKMCVROVJJ-ZSOIEALJSA-N
XLogP3.07
TPSA148.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137063757
[4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137043962
[2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137063561
N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
CID 137130664
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137063472
(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(3-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137071774
(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137019984
[2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 137020530
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-nitrophenyl)acetamide
CID 18808555
[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 2267912
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137019986
[3-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137063447

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[(2Z)-2-hydroxyimino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [4-bromo-2-[(Z)-[(2Z)-2-hydroxyimino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate (CID 136906122) is [4-bromo-2-[(Z)-[(2Z)-2-hydroxyimino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [4-bromo-2-[(Z)-[(2Z)-2-hydroxyimino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [4-bromo-2-[(Z)-[(2Z)-2-hydroxyimino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate is O=C1N/C(=N/O)S/C1=C\c1cc(Br)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-bromo-2-[(Z)-[(2Z)-2-hydroxyimino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?
The InChIKey is ANSSCKMCVROVJJ-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H10BrN3O7S2/c17-10-1-6-13(9(7-10)8-14-15(21)18-16(19-22)28-14)27-29(25,26)12-4-2-11(3-5-12)20(23)24/h1-8,22H,(H,18,19,21)/b14-8-.
What are the key properties of [4-bromo-2-[(Z)-[(2Z)-2-hydroxyimino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?
[4-bromo-2-[(Z)-[(2Z)-2-hydroxyimino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 500.31 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-[(2Z)-2-hydroxyimino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 136906122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).