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

C14H15N3O3S — CID 6250321

IUPAC2-[(2E)-4-oxo-3-phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)=N/N=C1/SC(CC(=O)O)C(=O)N1c1ccccc1
InChIInChI=1S/C14H15N3O3S/c1-9(2)15-16-14-17(10-6-4-3-5-7-10)13(20)11(21-14)8-12(18)19/h3-7,11H,8H2,1-2H3,(H,18,19)/b16-14+
InChIKeyRFEWYUJUOSMNQL-JQIJEIRASA-N
MW305.36 g/mol
LogP2.36
Rot. Bonds4

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

2-[(2E)-4-oxo-3-phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 6250321) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[(2E)-4-oxo-3-phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-4-oxo-3-phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid
PubChem CID6250321
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[(2E)-4-oxo-3-phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)=N/N=C1/SC(CC(=O)O)C(=O)N1c1ccccc1
InChIInChI=1S/C14H15N3O3S/c1-9(2)15-16-14-17(10-6-4-3-5-7-10)13(20)11(21-14)8-12(18)19/h3-7,11H,8H2,1-2H3,(H,18,19)/b16-14+
InChIKeyRFEWYUJUOSMNQL-JQIJEIRASA-N
XLogP2.36
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
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)-4-oxo-3-phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-4-oxo-3-phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid (CID 6250321) is 2-[(2E)-4-oxo-3-phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-4-oxo-3-phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-4-oxo-3-phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid is CC(C)=N/N=C1/SC(CC(=O)O)C(=O)N1c1ccccc1.
What is the InChIKey of 2-[(2E)-4-oxo-3-phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is RFEWYUJUOSMNQL-JQIJEIRASA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-9(2)15-16-14-17(10-6-4-3-5-7-10)13(20)11(21-14)8-12(18)19/h3-7,11H,8H2,1-2H3,(H,18,19)/b16-14+.
What are the key properties of 2-[(2E)-4-oxo-3-phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-4-oxo-3-phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 305.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-4-oxo-3-phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 6250321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).