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

C17H21N3O3S — CID 142410305

IUPAC2-[(2E)-2-[(E)-[4-(2,2-dimethylpropyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)(C)Cc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)9-11-4-6-12(7-5-11)10-18-20-16-19-15(23)13(24-16)8-14(21)22/h4-7,10,13H,8-9H2,1-3H3,(H,21,22)(H,19,20,23)/b18-10+
InChIKeySKPFHDUDAIUPSH-VCHYOVAHSA-N
MW347.44 g/mol
LogP2.67
Rot. Bonds5

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

2-[(2E)-2-[(E)-[4-(2,2-dimethylpropyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 142410305) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-[4-(2,2-dimethylpropyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-[4-(2,2-dimethylpropyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID142410305
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[(2E)-2-[(E)-[4-(2,2-dimethylpropyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)(C)Cc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)9-11-4-6-12(7-5-11)10-18-20-16-19-15(23)13(24-16)8-14(21)22/h4-7,10,13H,8-9H2,1-3H3,(H,21,22)(H,19,20,23)/b18-10+
InChIKeySKPFHDUDAIUPSH-VCHYOVAHSA-N
XLogP2.67
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.67
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-[(2E)-2-[(E)-[4-(2,2-dimethylpropyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-[4-(2,2-dimethylpropyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 142410305) is 2-[(2E)-2-[(E)-[4-(2,2-dimethylpropyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-[4-(2,2-dimethylpropyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-[4-(2,2-dimethylpropyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CC(C)(C)Cc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[(2E)-2-[(E)-[4-(2,2-dimethylpropyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is SKPFHDUDAIUPSH-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-17(2,3)9-11-4-6-12(7-5-11)10-18-20-16-19-15(23)13(24-16)8-14(21)22/h4-7,10,13H,8-9H2,1-3H3,(H,21,22)(H,19,20,23)/b18-10+.
What are the key properties of 2-[(2E)-2-[(E)-[4-(2,2-dimethylpropyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-[4-(2,2-dimethylpropyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 347.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-[4-(2,2-dimethylpropyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 142410305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).