2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C15H16N4O6S — CID 168620597

IUPAC2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)c1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O6S/c1-7(2)8-3-9(13(22)10(4-8)19(24)25)6-16-18-15-17-14(23)11(26-15)5-12(20)21/h3-4,6-7,11,22H,5H2,1-2H3,(H,20,21)(H,17,18,23)
InChIKeyUOLLLRHYFAHLBD-UHFFFAOYSA-N
MW380.38 g/mol
LogP1.82
Rot. Bonds6

About 2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620597) has the molecular formula C15H16N4O6S and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620597
Molecular FormulaC15H16N4O6S
Molecular Weight380.38 g/mol
Exact Mass380.08
IUPAC Name2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)c1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O6S/c1-7(2)8-3-9(13(22)10(4-8)19(24)25)6-16-18-15-17-14(23)11(26-15)5-12(20)21/h3-4,6-7,11,22H,5H2,1-2H3,(H,20,21)(H,17,18,23)
InChIKeyUOLLLRHYFAHLBD-UHFFFAOYSA-N
XLogP1.82
TPSA154.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621156
2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573860
2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620609
2-[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620622
2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438
2-[2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172983981
2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621164
2-[(2E)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135853897
2-[(5R)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136802157
2-[(2Z,5R)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135891066
2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622554
2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620589

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620597) is 2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CC(C)c1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is UOLLLRHYFAHLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6S/c1-7(2)8-3-9(13(22)10(4-8)19(24)25)6-16-18-15-17-14(23)11(26-15)5-12(20)21/h3-4,6-7,11,22H,5H2,1-2H3,(H,20,21)(H,17,18,23).
What are the key properties of 2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 380.38 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).