(2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one

C21H16N4O3S — CID 135478270

IUPAC(2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\N=C\c2cccc3ccccc23)SC1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O3S/c26-20-19(12-14-5-3-9-17(11-14)25(27)28)29-21(23-20)24-22-13-16-8-4-7-15-6-1-2-10-18(15)16/h1-11,13,19H,12H2,(H,23,24,26)/b22-13+
InChIKeyRDCPVGKFSSVVFZ-LPYMAVHISA-N
MW404.45 g/mol
LogP3.91
Rot. Bonds5

About (2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one

(2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135478270) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is (2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID135478270
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name(2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\N=C\c2cccc3ccccc23)SC1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O3S/c26-20-19(12-14-5-3-9-17(11-14)25(27)28)29-21(23-20)24-22-13-16-8-4-7-15-6-1-2-10-18(15)16/h1-11,13,19H,12H2,(H,23,24,26)/b22-13+
InChIKeyRDCPVGKFSSVVFZ-LPYMAVHISA-N
XLogP3.91
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
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

2-(naphthalen-1-ylmethylidenehydrazinylidene)-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135467284
(2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135726164
(2E,5S)-2-(furan-2-ylmethylidenehydrazinylidene)-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135850163
(2E)-2-[(E)-(3-methylphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135478269
(2E,5R)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135763917
(2E)-5-[(3-methylphenyl)methyl]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135853813
5-[(4-methoxyphenyl)methyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137179725
5-ethyl-2-(naphthalen-1-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135447174
(2E)-2-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135712087
(2E)-5-[(4-bromophenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135659589
(2E,5S)-5-[(2-methylphenyl)methyl]-2-[(Z)-naphthalen-1-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135780022
(2E,5S)-2-[(Z)-[5-(4-methoxyphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135780067

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one (CID 135478270) is (2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one is O=C1N/C(=N\N=C\c2cccc3ccccc23)SC1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is RDCPVGKFSSVVFZ-LPYMAVHISA-N. The full InChI is InChI=1S/C21H16N4O3S/c26-20-19(12-14-5-3-9-17(11-14)25(27)28)29-21(23-20)24-22-13-16-8-4-7-15-6-1-2-10-18(15)16/h1-11,13,19H,12H2,(H,23,24,26)/b22-13+.
What are the key properties of (2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
(2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 404.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-naphthalen-1-ylmethylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135478270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).