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

C16H20N2O3S — CID 142410285

IUPAC2-[4-oxo-2-[2-(4-propan-2-ylphenyl)ethylimino]-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)c1ccc(CC/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C16H20N2O3S/c1-10(2)12-5-3-11(4-6-12)7-8-17-16-18-15(21)13(22-16)9-14(19)20/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)(H,17,18,21)
InChIKeyOMMLEYGQGZNSSG-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.41
Rot. Bonds6

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

2-[4-oxo-2-[2-(4-propan-2-ylphenyl)ethylimino]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 142410285) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[4-oxo-2-[2-(4-propan-2-ylphenyl)ethylimino]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[2-(4-propan-2-ylphenyl)ethylimino]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID142410285
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-[4-oxo-2-[2-(4-propan-2-ylphenyl)ethylimino]-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)c1ccc(CC/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C16H20N2O3S/c1-10(2)12-5-3-11(4-6-12)7-8-17-16-18-15(21)13(22-16)9-14(19)20/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)(H,17,18,21)
InChIKeyOMMLEYGQGZNSSG-UHFFFAOYSA-N
XLogP2.41
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[2-(4-propan-2-ylphenyl)ethylimino]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-[2-(4-propan-2-ylphenyl)ethylimino]-1,3-thiazolidin-5-yl]acetic acid (CID 142410285) is 2-[4-oxo-2-[2-(4-propan-2-ylphenyl)ethylimino]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-[2-(4-propan-2-ylphenyl)ethylimino]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-[2-(4-propan-2-ylphenyl)ethylimino]-1,3-thiazolidin-5-yl]acetic acid is CC(C)c1ccc(CC/N=C2\NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[4-oxo-2-[2-(4-propan-2-ylphenyl)ethylimino]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is OMMLEYGQGZNSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-10(2)12-5-3-11(4-6-12)7-8-17-16-18-15(21)13(22-16)9-14(19)20/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)(H,17,18,21).
What are the key properties of 2-[4-oxo-2-[2-(4-propan-2-ylphenyl)ethylimino]-1,3-thiazolidin-5-yl]acetic acid?
2-[4-oxo-2-[2-(4-propan-2-ylphenyl)ethylimino]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 320.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[2-(4-propan-2-ylphenyl)ethylimino]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 142410285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).