(2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one

C18H22N4O3S — CID 127039840

IUPAC(2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESC/C(=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C18H22N4O3S/c1-13(15-5-3-2-4-6-15)19-20-18-21(17(23)12-26-18)11-14-7-9-16(10-8-14)22(24)25/h7-10,15H,2-6,11-12H2,1H3/b19-13+,20-18-
InChIKeyCLSFYAIKHLIYQT-CDOHVDKQSA-N
MW374.47 g/mol
LogP3.98
Rot. Bonds5

About (2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one

(2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 127039840) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is (2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID127039840
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name(2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESC/C(=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C18H22N4O3S/c1-13(15-5-3-2-4-6-15)19-20-18-21(17(23)12-26-18)11-14-7-9-16(10-8-14)22(24)25/h7-10,15H,2-6,11-12H2,1H3/b19-13+,20-18-
InChIKeyCLSFYAIKHLIYQT-CDOHVDKQSA-N
XLogP3.98
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one (CID 127039840) is (2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one is C/C(=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1)C1CCCCC1.
What is the InChIKey of (2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is CLSFYAIKHLIYQT-CDOHVDKQSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-13(15-5-3-2-4-6-15)19-20-18-21(17(23)12-26-18)11-14-7-9-16(10-8-14)22(24)25/h7-10,15H,2-6,11-12H2,1H3/b19-13+,20-18-.
What are the key properties of (2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
(2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 374.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 127039840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).