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

C17H11N3O5S — CID 18824601

IUPAC4-[(5Z)-2-imino-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
SMILES[H]/N=C1\S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11N3O5S/c18-17-19(12-7-3-11(4-8-12)16(22)23)15(21)14(26-17)9-10-1-5-13(6-2-10)20(24)25/h1-9,18H,(H,22,23)/b14-9-,18-17-
InChIKeyQEQNMYRVHCWMMW-OHBFYCIKSA-N
MW369.36 g/mol
LogP3.35
Rot. Bonds4

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

4-[(5Z)-2-imino-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 18824601) has the molecular formula C17H11N3O5S and a molecular weight of 369.36 g/mol. Its IUPAC name is 4-[(5Z)-2-imino-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5Z)-2-imino-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID18824601
Molecular FormulaC17H11N3O5S
Molecular Weight369.36 g/mol
Exact Mass369.04
IUPAC Name4-[(5Z)-2-imino-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
SMILES[H]/N=C1\S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11N3O5S/c18-17-19(12-7-3-11(4-8-12)16(22)23)15(21)14(26-17)9-10-1-5-13(6-2-10)20(24)25/h1-9,18H,(H,22,23)/b14-9-,18-17-
InChIKeyQEQNMYRVHCWMMW-OHBFYCIKSA-N
XLogP3.35
TPSA124.60 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 ≤ 53.35
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

4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
CID 18824600
(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16627109
(5E)-5-[(4-chlorophenyl)methylidene]-2-imino-3-phenyl-1,3-thiazolidin-4-one
CID 6342893
4-[(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6200965
(5Z)-2-imino-3-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 16797927
(5Z)-3-(4-hydroxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1378569
(5E)-5-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773886
2-[4-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839190
(5Z)-5-[(4-bromophenyl)methylidene]-2-imino-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 16633173
4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 16633484
(5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360732
5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4239558

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-2-imino-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(5Z)-2-imino-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoic acid (CID 18824601) is 4-[(5Z)-2-imino-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(5Z)-2-imino-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(5Z)-2-imino-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoic acid is [H]/N=C1\S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5Z)-2-imino-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is QEQNMYRVHCWMMW-OHBFYCIKSA-N. The full InChI is InChI=1S/C17H11N3O5S/c18-17-19(12-7-3-11(4-8-12)16(22)23)15(21)14(26-17)9-10-1-5-13(6-2-10)20(24)25/h1-9,18H,(H,22,23)/b14-9-,18-17-.
What are the key properties of 4-[(5Z)-2-imino-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoic acid?
4-[(5Z)-2-imino-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 369.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-2-imino-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 18824601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).