[4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate

C23H15BrN4O8S2 — CID 137063757

IUPAC[4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1/NC(=O)/C(=C\c2cc(Br)ccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C23H15BrN4O8S2/c1-13-10-17(28(32)33)5-8-19(13)25-23-26-22(29)21(37-23)12-14-11-15(24)2-9-20(14)36-38(34,35)18-6-3-16(4-7-18)27(30)31/h2-12H,1H3,(H,25,26,29)/b21-12+
InChIKeyKPNGIVALKVVIFG-CIAFOILYSA-N
MW619.43 g/mol
LogP5.23
Rot. Bonds7

About [4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate

[4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 137063757) has the molecular formula C23H15BrN4O8S2 and a molecular weight of 619.43 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
PubChem CID137063757
Molecular FormulaC23H15BrN4O8S2
Molecular Weight619.43 g/mol
Exact Mass617.95
IUPAC Name[4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1/NC(=O)/C(=C\c2cc(Br)ccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C23H15BrN4O8S2/c1-13-10-17(28(32)33)5-8-19(13)25-23-26-22(29)21(37-23)12-14-11-15(24)2-9-20(14)36-38(34,35)18-6-3-16(4-7-18)27(30)31/h2-12H,1H3,(H,25,26,29)/b21-12+
InChIKeyKPNGIVALKVVIFG-CIAFOILYSA-N
XLogP5.23
TPSA171.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.43
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[(Z)-[(2Z)-2-hydroxyimino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 136906122
[4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137043962
(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137019984
[3-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137063447
[2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137063803
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(2-bromo-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137063472
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165901
[2-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137063561
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137019986
2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137063225
(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137118704
(5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137019962

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate (CID 137063757) is [4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate is Cc1cc([N+](=O)[O-])ccc1/N=C1/NC(=O)/C(=C\c2cc(Br)ccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)S1.
What is the InChIKey of [4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?
The InChIKey is KPNGIVALKVVIFG-CIAFOILYSA-N. The full InChI is InChI=1S/C23H15BrN4O8S2/c1-13-10-17(28(32)33)5-8-19(13)25-23-26-22(29)21(37-23)12-14-11-15(24)2-9-20(14)36-38(34,35)18-6-3-16(4-7-18)27(30)31/h2-12H,1H3,(H,25,26,29)/b21-12+.
What are the key properties of [4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?
[4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 619.43 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 137063757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).