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

C17H11N3O5S — CID 135948623

IUPAC3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C1N/C(=N\c2cccc(C(=O)O)c2)S/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11N3O5S/c21-15-14(8-10-3-1-6-13(7-10)20(24)25)26-17(19-15)18-12-5-2-4-11(9-12)16(22)23/h1-9H,(H,22,23)(H,18,19,21)/b14-8-
InChIKeyMKMUXWPFMKQRFT-ZSOIEALJSA-N
MW369.36 g/mol
LogP3.18
Rot. Bonds4

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

3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135948623) has the molecular formula C17H11N3O5S and a molecular weight of 369.36 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135948623
Molecular FormulaC17H11N3O5S
Molecular Weight369.36 g/mol
Exact Mass369.04
IUPAC Name3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C1N/C(=N\c2cccc(C(=O)O)c2)S/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11N3O5S/c21-15-14(8-10-3-1-6-13(7-10)20(24)25)26-17(19-15)18-12-5-2-4-11(9-12)16(22)23/h1-9H,(H,22,23)(H,18,19,21)/b14-8-
InChIKeyMKMUXWPFMKQRFT-ZSOIEALJSA-N
XLogP3.18
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.18
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

(5E)-2-(3-hydroxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135555405
2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523291
5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834631
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064792
(5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135676545
[3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 135456909
3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135723087
methyl 2-hydroxy-5-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137175152
5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834610
2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523312
3-[[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135935100
(5Z)-2-(3-hydroxyphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135935111

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135948623) is 3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is O=C1N/C(=N\c2cccc(C(=O)O)c2)S/C1=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is MKMUXWPFMKQRFT-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H11N3O5S/c21-15-14(8-10-3-1-6-13(7-10)20(24)25)26-17(19-15)18-12-5-2-4-11(9-12)16(22)23/h1-9H,(H,22,23)(H,18,19,21)/b14-8-.
What are the key properties of 3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 369.36 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135948623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).