2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid

C16H18N2O4S — CID 1280321

IUPAC2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)C[C@@H]1S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O
InChIInChI=1S/C16H18N2O4S/c19-14(20)9-13-15(21)18(10-12-7-4-8-22-12)16(23-13)17-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,19,20)/b17-16-/t12-,13-/m0/s1
InChIKeyFAKPUXIKUOCWOI-DCFQSUQFSA-N
MW334.40 g/mol
LogP2.27
Rot. Bonds5

About 2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid

2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 1280321) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
PubChem CID1280321
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)C[C@@H]1S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O
InChIInChI=1S/C16H18N2O4S/c19-14(20)9-13-15(21)18(10-12-7-4-8-22-12)16(23-13)17-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,19,20)/b17-16-/t12-,13-/m0/s1
InChIKeyFAKPUXIKUOCWOI-DCFQSUQFSA-N
XLogP2.27
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5R)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 7432493
N-(4-fluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 4858236
N-(3-chlorophenyl)-2-[(5S)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 6597360
2-[(5S)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 7176491
2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 6597384
2-[(5R)-2-(2-methylphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 7796868
2-[2-(4-morpholin-4-ylsulfonylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 5165365
N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide
CID 42990753
2-[(5R)-2-(4-ethoxyphenyl)imino-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]-N-naphthalen-1-ylacetamide
CID 25398429
N-(3-chlorophenyl)-2-[2-(3-methylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide
CID 16555633
N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide
CID 42990782
2-[3-(2,2-dimethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 45145606

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid (CID 1280321) is 2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid is O=C(O)C[C@@H]1S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O.
What is the InChIKey of 2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is FAKPUXIKUOCWOI-DCFQSUQFSA-N. The full InChI is InChI=1S/C16H18N2O4S/c19-14(20)9-13-15(21)18(10-12-7-4-8-22-12)16(23-13)17-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,19,20)/b17-16-/t12-,13-/m0/s1.
What are the key properties of 2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid?
2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 334.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 1280321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).