5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C23H20N4O3S — CID 172924032

IUPAC5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCC1SC(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C23H20N4O3S/c1-2-21-22(28)26(15-18-10-6-9-17-8-3-4-12-20(17)18)23(31-21)25-24-14-16-7-5-11-19(13-16)27(29)30/h3-14,21H,2,15H2,1H3/b24-14+,25-23?
InChIKeyPZJZEXXTFVTISP-GVQKJAHBSA-N
MW432.51 g/mol
LogP4.99
Rot. Bonds6

About 5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 172924032) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID172924032
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCC1SC(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C23H20N4O3S/c1-2-21-22(28)26(15-18-10-6-9-17-8-3-4-12-20(17)18)23(31-21)25-24-14-16-7-5-11-19(13-16)27(29)30/h3-14,21H,2,15H2,1H3/b24-14+,25-23?
InChIKeyPZJZEXXTFVTISP-GVQKJAHBSA-N
XLogP4.99
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.99
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 5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 172924032) is 5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCC1SC(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2cccc3ccccc23)C1=O.
What is the InChIKey of 5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is PZJZEXXTFVTISP-GVQKJAHBSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-2-21-22(28)26(15-18-10-6-9-17-8-3-4-12-20(17)18)23(31-21)25-24-14-16-7-5-11-19(13-16)27(29)30/h3-14,21H,2,15H2,1H3/b24-14+,25-23?.
What are the key properties of 5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 432.51 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(naphthalen-1-ylmethyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 172924032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).