(2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

C17H10BrN5O4S — CID 135491395

IUPAC(2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/N=C1/SCC(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C17H10BrN5O4S/c18-9-1-3-10(4-2-9)22-14(24)8-28-17(22)21-20-15-12-7-11(23(26)27)5-6-13(12)19-16(15)25/h1-7H,8H2,(H,19,20,25)/b21-17+
InChIKeyXBRBWXKUACOAQD-HEHNFIMWSA-N
MW460.27 g/mol
LogP3.15
Rot. Bonds3

About (2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

(2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135491395) has the molecular formula C17H10BrN5O4S and a molecular weight of 460.27 g/mol. Its IUPAC name is (2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135491395
Molecular FormulaC17H10BrN5O4S
Molecular Weight460.27 g/mol
Exact Mass458.96
IUPAC Name(2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/N=C1/SCC(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C17H10BrN5O4S/c18-9-1-3-10(4-2-9)22-14(24)8-28-17(22)21-20-15-12-7-11(23(26)27)5-6-13(12)19-16(15)25/h1-7H,8H2,(H,19,20,25)/b21-17+
InChIKeyXBRBWXKUACOAQD-HEHNFIMWSA-N
XLogP3.15
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.27
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_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

(2Z)-2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-3-cyclohexyl-5-methyl-1,3-thiazolidin-4-one
CID 135436322
(2E)-3-butyl-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491392
(2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491393
(2E)-3-(4-fluorophenyl)-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491396
(2E)-3-(4-chlorophenyl)-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491397
(2E)-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]-3-(p-tolyl)thiazolidin-4-one
CID 135491398
(2E)-3-methyl-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491399
(2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491404
(2E)-3-cyclohexyl-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135993389
(2E)-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]-3-phenyl-thiazolidin-4-one
CID 135491394
(2E)-3-cyclohexyl-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491400
(2E)-3-butyl-5-methyl-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491401

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (CID 135491395) is (2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/N=C1/SCC(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is XBRBWXKUACOAQD-HEHNFIMWSA-N. The full InChI is InChI=1S/C17H10BrN5O4S/c18-9-1-3-10(4-2-9)22-14(24)8-28-17(22)21-20-15-12-7-11(23(26)27)5-6-13(12)19-16(15)25/h1-7H,8H2,(H,19,20,25)/b21-17+.
What are the key properties of (2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 460.27 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135491395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).