2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

C18H15N5O4S — CID 135852085

IUPAC2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
SMILESO=C(C[C@@H]1S/C(=N/N=C\c2cccc([N+](=O)[O-])c2)NC1=O)Nc1ccccc1
InChIInChI=1S/C18H15N5O4S/c24-16(20-13-6-2-1-3-7-13)10-15-17(25)21-18(28-15)22-19-11-12-5-4-8-14(9-12)23(26)27/h1-9,11,15H,10H2,(H,20,24)(H,21,22,25)/b19-11-/t15-/m0/s1
InChIKeyGJUPWQRQQQTXGC-VUQQOUJSSA-N
MW397.42 g/mol
LogP2.55
Rot. Bonds6

About 2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (PubChem CID 135852085) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is 2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
PubChem CID135852085
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC Name2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
SMILESO=C(C[C@@H]1S/C(=N/N=C\c2cccc([N+](=O)[O-])c2)NC1=O)Nc1ccccc1
InChIInChI=1S/C18H15N5O4S/c24-16(20-13-6-2-1-3-7-13)10-15-17(25)21-18(28-15)22-19-11-12-5-4-8-14(9-12)23(26)27/h1-9,11,15H,10H2,(H,20,24)(H,21,22,25)/b19-11-/t15-/m0/s1
InChIKeyGJUPWQRQQQTXGC-VUQQOUJSSA-N
XLogP2.55
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135770115
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide
CID 135489616
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
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136772072
2-[(2Z,5S)-4-oxo-2-[(Z)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135920563
(2E,5R)-5-benzyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135726164
N-(4-nitrophenyl)-2-[(2Z)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 155553599
N-(3-nitrophenyl)-2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135618395
2-[(2Z,5S)-4-oxo-2-[(Z)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136896522
(2E)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-5-prop-2-enyl-1,3-thiazolidin-4-one
CID 135581303

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The IUPAC name of 2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (CID 135852085) is 2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is O=C(C[C@@H]1S/C(=N/N=C\c2cccc([N+](=O)[O-])c2)NC1=O)Nc1ccccc1.
What is the InChIKey of 2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The InChIKey is GJUPWQRQQQTXGC-VUQQOUJSSA-N. The full InChI is InChI=1S/C18H15N5O4S/c24-16(20-13-6-2-1-3-7-13)10-15-17(25)21-18(28-15)22-19-11-12-5-4-8-14(9-12)23(26)27/h1-9,11,15H,10H2,(H,20,24)(H,21,22,25)/b19-11-/t15-/m0/s1.
What are the key properties of 2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide has a molecular weight of 397.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5S)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 135852085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).