3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid

C13H11N3O5S — CID 135404662

IUPAC3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid
SMILESO=C(O)CC/N=C1\NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C13H11N3O5S/c17-11(18)5-6-14-13-15-12(19)10(22-13)7-8-1-3-9(4-2-8)16(20)21/h1-4,7H,5-6H2,(H,17,18)(H,14,15,19)/b10-7-
InChIKeyULTMDIRQMDERTL-YFHOEESVSA-N
MW321.31 g/mol
LogP1.63
Rot. Bonds5

About 3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid

3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid (PubChem CID 135404662) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid
PubChem CID135404662
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC Name3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid
SMILESO=C(O)CC/N=C1\NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C13H11N3O5S/c17-11(18)5-6-14-13-15-12(19)10(22-13)7-8-1-3-9(4-2-8)16(20)21/h1-4,7H,5-6H2,(H,17,18)(H,14,15,19)/b10-7-
InChIKeyULTMDIRQMDERTL-YFHOEESVSA-N
XLogP1.63
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834631
2-hydroxy-4-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135959422
(5Z)-2-(furan-2-ylmethylimino)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137165975
(2Z,5E)-5-[(4-nitrophenyl)methylidene]-2-(phenylhydrazinylidene)-1,3-thiazolidin-4-one
CID 136913826
5-[(4-nitrophenyl)methylidene]-2-(phenylhydrazinylidene)-1,3-thiazolidin-4-one
CID 135416195
(5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782365
2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523330
(5Z)-2-(3-hydroxyphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135935111
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165869
N-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
CID 135445084
methyl 2-hydroxy-5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137175213
(5E)-2-(3-iodophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063185

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid?
The IUPAC name of 3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid (CID 135404662) is 3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid?
The canonical SMILES for 3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid is O=C(O)CC/N=C1\NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1.
What is the InChIKey of 3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid?
The InChIKey is ULTMDIRQMDERTL-YFHOEESVSA-N. The full InChI is InChI=1S/C13H11N3O5S/c17-11(18)5-6-14-13-15-12(19)10(22-13)7-8-1-3-9(4-2-8)16(20)21/h1-4,7H,5-6H2,(H,17,18)(H,14,15,19)/b10-7-.
What are the key properties of 3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid?
3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid has a molecular weight of 321.31 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid is sourced from PubChem (CID 135404662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).