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

C17H17N5O4S — CID 135491400

IUPAC(2E)-3-cyclohexyl-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)N1C1CCCCC1
InChIInChI=1S/C17H17N5O4S/c23-14-9-27-17(21(14)10-4-2-1-3-5-10)20-19-15-12-8-11(22(25)26)6-7-13(12)18-16(15)24/h6-8,10H,1-5,9H2,(H,18,19,24)/b20-17+
InChIKeyAVXYSYZIKJNNLT-LVZFUZTISA-N
MW387.42 g/mol
LogP2.52
Rot. Bonds3

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

(2E)-3-cyclohexyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135491400) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is (2E)-3-cyclohexyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-3-cyclohexyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135491400
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name(2E)-3-cyclohexyl-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)N1C1CCCCC1
InChIInChI=1S/C17H17N5O4S/c23-14-9-27-17(21(14)10-4-2-1-3-5-10)20-19-15-12-8-11(22(25)26)6-7-13(12)18-16(15)24/h6-8,10H,1-5,9H2,(H,18,19,24)/b20-17+
InChIKeyAVXYSYZIKJNNLT-LVZFUZTISA-N
XLogP2.52
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of (2E)-3-cyclohexyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-3-cyclohexyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (CID 135491400) is (2E)-3-cyclohexyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-3-cyclohexyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-3-cyclohexyl-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)N1C1CCCCC1.
What is the InChIKey of (2E)-3-cyclohexyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is AVXYSYZIKJNNLT-LVZFUZTISA-N. The full InChI is InChI=1S/C17H17N5O4S/c23-14-9-27-17(21(14)10-4-2-1-3-5-10)20-19-15-12-8-11(22(25)26)6-7-13(12)18-16(15)24/h6-8,10H,1-5,9H2,(H,18,19,24)/b20-17+.
What are the key properties of (2E)-3-cyclohexyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-3-cyclohexyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 387.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-cyclohexyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135491400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).