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

C18H11N3O7S — CID 135834631

IUPAC5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
SMILESO=C1N/C(=N\c2cc(C(=O)O)cc(C(=O)O)c2)S/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H11N3O7S/c22-15-14(5-9-1-3-13(4-2-9)21(27)28)29-18(20-15)19-12-7-10(16(23)24)6-11(8-12)17(25)26/h1-8H,(H,23,24)(H,25,26)(H,19,20,22)/b14-5-
InChIKeyIMEYFESYPHVZQK-RZNTYIFUSA-N
MW413.37 g/mol
LogP2.88
Rot. Bonds5

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

5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid (PubChem CID 135834631) has the molecular formula C18H11N3O7S and a molecular weight of 413.37 g/mol. Its IUPAC name is 5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
PubChem CID135834631
Molecular FormulaC18H11N3O7S
Molecular Weight413.37 g/mol
Exact Mass413.03
IUPAC Name5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
SMILESO=C1N/C(=N\c2cc(C(=O)O)cc(C(=O)O)c2)S/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H11N3O7S/c22-15-14(5-9-1-3-13(4-2-9)21(27)28)29-18(20-15)19-12-7-10(16(23)24)6-11(8-12)17(25)26/h1-8H,(H,23,24)(H,25,26)(H,19,20,22)/b14-5-
InChIKeyIMEYFESYPHVZQK-RZNTYIFUSA-N
XLogP2.88
TPSA159.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 52.88
H-Bond Donors ≤ 53
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

2-hydroxy-4-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135959422
3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948623
(5Z)-2-(3-hydroxyphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135935111
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
(5E)-2-(3-iodophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063185
5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834610
methyl 2-hydroxy-5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137175213
5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135634696
3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid
CID 135404662
4-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135593739
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165869

Frequently Asked Questions

What is the IUPAC name of 5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid (CID 135834631) is 5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid is O=C1N/C(=N\c2cc(C(=O)O)cc(C(=O)O)c2)S/C1=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is IMEYFESYPHVZQK-RZNTYIFUSA-N. The full InChI is InChI=1S/C18H11N3O7S/c22-15-14(5-9-1-3-13(4-2-9)21(27)28)29-18(20-15)19-12-7-10(16(23)24)6-11(8-12)17(25)26/h1-8H,(H,23,24)(H,25,26)(H,19,20,22)/b14-5-.
What are the key properties of 5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 413.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135834631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).