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

C14H16N4O3S — CID 127039524

IUPAC(2Z)-2-[(E)-butan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCC/C(C)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O3S/c1-3-10(2)15-16-14-17(13(19)9-22-14)8-11-4-6-12(7-5-11)18(20)21/h4-7H,3,8-9H2,1-2H3/b15-10+,16-14-
InChIKeyIMYFQNJHSVCMDT-AGZLXIDLSA-N
MW320.37 g/mol
LogP2.81
Rot. Bonds5

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

(2Z)-2-[(E)-butan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 127039524) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is (2Z)-2-[(E)-butan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[(E)-butan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID127039524
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name(2Z)-2-[(E)-butan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCC/C(C)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O3S/c1-3-10(2)15-16-14-17(13(19)9-22-14)8-11-4-6-12(7-5-11)18(20)21/h4-7H,3,8-9H2,1-2H3/b15-10+,16-14-
InChIKeyIMYFQNJHSVCMDT-AGZLXIDLSA-N
XLogP2.81
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.81
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)-butan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[(E)-butan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one (CID 127039524) is (2Z)-2-[(E)-butan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[(E)-butan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[(E)-butan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one is CC/C(C)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2Z)-2-[(E)-butan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is IMYFQNJHSVCMDT-AGZLXIDLSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-3-10(2)15-16-14-17(13(19)9-22-14)8-11-4-6-12(7-5-11)18(20)21/h4-7H,3,8-9H2,1-2H3/b15-10+,16-14-.
What are the key properties of (2Z)-2-[(E)-butan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
(2Z)-2-[(E)-butan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 320.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-butan-2-ylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 127039524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).