(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C19H16N4O5S — CID 135762149

IUPAC(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C(=O)CC2S/C(=N\N=C\c3cccc([N+](=O)[O-])c3)NC2=O)cc1
InChIInChI=1S/C19H16N4O5S/c1-28-15-7-5-13(6-8-15)16(24)10-17-18(25)21-19(29-17)22-20-11-12-3-2-4-14(9-12)23(26)27/h2-9,11,17H,10H2,1H3,(H,21,22,25)/b20-11+
InChIKeyXGPFUMKHFYQCRZ-RGVLZGJSSA-N
MW412.43 g/mol
LogP2.80
Rot. Bonds7

About (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135762149) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135762149
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C(=O)CC2S/C(=N\N=C\c3cccc([N+](=O)[O-])c3)NC2=O)cc1
InChIInChI=1S/C19H16N4O5S/c1-28-15-7-5-13(6-8-15)16(24)10-17-18(25)21-19(29-17)22-20-11-12-3-2-4-14(9-12)23(26)27/h2-9,11,17H,10H2,1H3,(H,21,22,25)/b20-11+
InChIKeyXGPFUMKHFYQCRZ-RGVLZGJSSA-N
XLogP2.80
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-[(4-methoxyphenyl)methyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137179725
2-[(2E)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135853897
2-[(5R)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136802157
2-[(2Z,5R)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135891066
(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135847141
2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135852085
(2Z)-5-[(2-methoxyphenyl)methyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135421675
N-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135770115
2-[(2E,5R)-2-[(Z)-[3-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136667337
(2E)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one
CID 135581303
(2E,5R)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one
CID 135688637
(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135616469

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135762149) is (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1ccc(C(=O)CC2S/C(=N\N=C\c3cccc([N+](=O)[O-])c3)NC2=O)cc1.
What is the InChIKey of (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is XGPFUMKHFYQCRZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H16N4O5S/c1-28-15-7-5-13(6-8-15)16(24)10-17-18(25)21-19(29-17)22-20-11-12-3-2-4-14(9-12)23(26)27/h2-9,11,17H,10H2,1H3,(H,21,22,25)/b20-11+.
What are the key properties of (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 412.43 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135762149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).