2-[(2Z)-2-[(Z)-(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C16H18FN3O3S — CID 137281578

IUPAC2-[(2Z)-2-[(Z)-(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)(C)c1ccc(/C=N\N=C2\NC(=O)C(CC(=O)O)S2)cc1F
InChIInChI=1S/C16H18FN3O3S/c1-16(2,3)10-5-4-9(6-11(10)17)8-18-20-15-19-14(23)12(24-15)7-13(21)22/h4-6,8,12H,7H2,1-3H3,(H,21,22)(H,19,20,23)/b18-8-
InChIKeyQDGHMWAKKUUBAM-LSCVHKIXSA-N
MW351.40 g/mol
LogP2.52
Rot. Bonds4

About 2-[(2Z)-2-[(Z)-(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z)-2-[(Z)-(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 137281578) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[(2Z)-2-[(Z)-(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(Z)-(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID137281578
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name2-[(2Z)-2-[(Z)-(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)(C)c1ccc(/C=N\N=C2\NC(=O)C(CC(=O)O)S2)cc1F
InChIInChI=1S/C16H18FN3O3S/c1-16(2,3)10-5-4-9(6-11(10)17)8-18-20-15-19-14(23)12(24-15)7-13(21)22/h4-6,8,12H,7H2,1-3H3,(H,21,22)(H,19,20,23)/b18-8-
InChIKeyQDGHMWAKKUUBAM-LSCVHKIXSA-N
XLogP2.52
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(2Z)-2-[(Z)-(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(Z)-(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 137281578) is 2-[(2Z)-2-[(Z)-(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(Z)-(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(Z)-(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CC(C)(C)c1ccc(/C=N\N=C2\NC(=O)C(CC(=O)O)S2)cc1F.
What is the InChIKey of 2-[(2Z)-2-[(Z)-(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is QDGHMWAKKUUBAM-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-16(2,3)10-5-4-9(6-11(10)17)8-18-20-15-19-14(23)12(24-15)7-13(21)22/h4-6,8,12H,7H2,1-3H3,(H,21,22)(H,19,20,23)/b18-8-.
What are the key properties of 2-[(2Z)-2-[(Z)-(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(Z)-(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 351.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(Z)-(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 137281578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).