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

C18H14N4O6S — CID 2888126

IUPAC2-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc([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)
InChIKeyVKOHOWTVNACYHL-UHFFFAOYSA-N
MW414.40 g/mol
LogP2.61
Rot. Bonds6

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

2-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 2888126) has the molecular formula C18H14N4O6S and a molecular weight of 414.40 g/mol. Its IUPAC name is 2-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID2888126
Molecular FormulaC18H14N4O6S
Molecular Weight414.40 g/mol
Exact Mass414.06
IUPAC Name2-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc([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)
InChIKeyVKOHOWTVNACYHL-UHFFFAOYSA-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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Related Compounds

2-[(2Z,5S)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6347839
2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6347757
2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 5348494
2-[(2E,5R)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6860125
2-[(2Z,5S)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 7499751
2-[(2E,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
CID 5497391
2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
CID 6978006
2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 18804116
2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135601193
2-[(2E,5R)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136911111
2-[(2Z,5R)-3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135828455
2-[3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135607725

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 2888126) is 2-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2ccc([N+](=O)[O-])cc2)N(c2ccc(O)cc2)C1=O.
What is the InChIKey of 2-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is VKOHOWTVNACYHL-UHFFFAOYSA-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).
What are the key properties of 2-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[3-(4-hydroxyphenyl)-2-[(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-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 2888126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).