2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C18H14N4O6S — CID 5348572

IUPAC2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N(c2ccc(O)cc2)C1=O
InChIInChI=1S/C18H14N4O6S/c23-14-7-5-12(6-8-14)21-17(26)15(9-16(24)25)29-18(21)20-19-10-11-1-3-13(4-2-11)22(27)28/h1-8,10,15,23H,9H2,(H,24,25)/b19-10+,20-18+
InChIKeyVKOHOWTVNACYHL-GQVLRKDXSA-N
MW414.40 g/mol
LogP2.61
Rot. Bonds6

About 2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 5348572) has the molecular formula C18H14N4O6S and a molecular weight of 414.40 g/mol. Its IUPAC name is 2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID5348572
Molecular FormulaC18H14N4O6S
Molecular Weight414.40 g/mol
Exact Mass414.06
IUPAC Name2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N(c2ccc(O)cc2)C1=O
InChIInChI=1S/C18H14N4O6S/c23-14-7-5-12(6-8-14)21-17(26)15(9-16(24)25)29-18(21)20-19-10-11-1-3-13(4-2-11)22(27)28/h1-8,10,15,23H,9H2,(H,24,25)/b19-10+,20-18+
InChIKeyVKOHOWTVNACYHL-GQVLRKDXSA-N
XLogP2.61
TPSA145.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 5348572) is 2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N(c2ccc(O)cc2)C1=O.
What is the InChIKey of 2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is VKOHOWTVNACYHL-GQVLRKDXSA-N. The full InChI is InChI=1S/C18H14N4O6S/c23-14-7-5-12(6-8-14)21-17(26)15(9-16(24)25)29-18(21)20-19-10-11-1-3-13(4-2-11)22(27)28/h1-8,10,15,23H,9H2,(H,24,25)/b19-10+,20-18+.
What are the key properties of 2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 414.40 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 5348572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).