(2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C15H18N4O3S — CID 6977052

IUPAC(2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC[C@@H]1S/C(=N/N=C\c2cccc([N+](=O)[O-])c2)N(C(C)(C)C)C1=O
InChIInChI=1S/C15H18N4O3S/c1-10-13(20)18(15(2,3)4)14(23-10)17-16-9-11-6-5-7-12(8-11)19(21)22/h5-10H,1-4H3/b16-9-,17-14+/t10-/m0/s1
InChIKeyFPZTUGCFLQJPJB-ZDWLYNPGSA-N
MW334.40 g/mol
LogP3.05
Rot. Bonds3

About (2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 6977052) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is (2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID6977052
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name(2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC[C@@H]1S/C(=N/N=C\c2cccc([N+](=O)[O-])c2)N(C(C)(C)C)C1=O
InChIInChI=1S/C15H18N4O3S/c1-10-13(20)18(15(2,3)4)14(23-10)17-16-9-11-6-5-7-12(8-11)19(21)22/h5-10H,1-4H3/b16-9-,17-14+/t10-/m0/s1
InChIKeyFPZTUGCFLQJPJB-ZDWLYNPGSA-N
XLogP3.05
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.05
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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Related Compounds

(2Z,5S)-3-benzyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 6885036
(2Z,5R)-5-methyl-3-[(2-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 7412190
5-methyl-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135514857
(2Z)-5-methyl-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135856372
(2E)-5-benzyl-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 5341047
5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 172924032
2-[(3-nitrophenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 4275292
3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
CID 1498076
3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 4176872
N-[(3-nitrophenyl)methylideneamino]propan-2-imine
CID 778583
2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135909095
(2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one
CID 135688637

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 6977052) is (2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is C[C@@H]1S/C(=N/N=C\c2cccc([N+](=O)[O-])c2)N(C(C)(C)C)C1=O.
What is the InChIKey of (2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is FPZTUGCFLQJPJB-ZDWLYNPGSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-10-13(20)18(15(2,3)4)14(23-10)17-16-9-11-6-5-7-12(8-11)19(21)22/h5-10H,1-4H3/b16-9-,17-14+/t10-/m0/s1.
What are the key properties of (2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 334.40 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6977052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).