N-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide

C16H11N5O4S — CID 135445084

IUPACN-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
SMILESO=C1N/C(=N\NC(=O)c2ccncc2)S/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11N5O4S/c22-14(11-5-7-17-8-6-11)19-20-16-18-15(23)13(26-16)9-10-1-3-12(4-2-10)21(24)25/h1-9H,(H,19,22)(H,18,20,23)/b13-9+
InChIKeyVMVZRUQWAYVCAJ-UKTHLTGXSA-N
MW369.36 g/mol
LogP1.89
Rot. Bonds4

About N-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide

N-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide (PubChem CID 135445084) has the molecular formula C16H11N5O4S and a molecular weight of 369.36 g/mol. Its IUPAC name is N-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
PubChem CID135445084
Molecular FormulaC16H11N5O4S
Molecular Weight369.36 g/mol
Exact Mass369.05
IUPAC NameN-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
SMILESO=C1N/C(=N\NC(=O)c2ccncc2)S/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11N5O4S/c22-14(11-5-7-17-8-6-11)19-20-16-18-15(23)13(26-16)9-10-1-3-12(4-2-10)21(24)25/h1-9H,(H,19,22)(H,18,20,23)/b13-9+
InChIKeyVMVZRUQWAYVCAJ-UKTHLTGXSA-N
XLogP1.89
TPSA126.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-nitrophenyl)methylidene]-2-(phenylhydrazinylidene)-1,3-thiazolidin-4-one
CID 135416195
(2Z,5E)-5-[(4-nitrophenyl)methylidene]-2-(phenylhydrazinylidene)-1,3-thiazolidin-4-one
CID 136913826
N-[(E)-[5-[(2,3-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
CID 136522661
5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834631
3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid
CID 135404662
4-methoxy-N-[(E)-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 135621814
2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523330
(5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782365
(5Z)-2-(3-hydroxyphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135935111
ethyl 4-methyl-2-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 136766432
methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834827
N-[(Z)-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
CID 135844812

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide (CID 135445084) is N-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide is O=C1N/C(=N\NC(=O)c2ccncc2)S/C1=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is VMVZRUQWAYVCAJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H11N5O4S/c22-14(11-5-7-17-8-6-11)19-20-16-18-15(23)13(26-16)9-10-1-3-12(4-2-10)21(24)25/h1-9H,(H,19,22)(H,18,20,23)/b13-9+.
What are the key properties of N-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide?
N-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 369.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 135445084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).