acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid

C13H16N2O5S — CID 67943827

IUPACacetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1C(C(=O)O)CSC1c1cccnc1.CC(=O)O
InChIInChI=1S/C11H12N2O3S.C2H4O2/c1-7(14)13-9(11(15)16)6-17-10(13)8-3-2-4-12-5-8;1-2(3)4/h2-5,9-10H,6H2,1H3,(H,15,16);1H3,(H,3,4)
InChIKeyMCTYIEKUWNNOGR-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.22
Rot. Bonds2

About acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid

acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 67943827) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID67943827
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Nameacetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1C(C(=O)O)CSC1c1cccnc1.CC(=O)O
InChIInChI=1S/C11H12N2O3S.C2H4O2/c1-7(14)13-9(11(15)16)6-17-10(13)8-3-2-4-12-5-8;1-2(3)4/h2-5,9-10H,6H2,1H3,(H,15,16);1H3,(H,3,4)
InChIKeyMCTYIEKUWNNOGR-UHFFFAOYSA-N
XLogP1.22
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 139903120
(2R,4R)-3-phenylmethoxycarbonyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804126
(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7231223
3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 19579691
(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid
CID 90789628
(4R)-3-acetyl-2-(4-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 23877584
(2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate
CID 6948542
2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780340
3-(2,2-diphenylacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728478
(2R,4S)-3-acetyl-N-cyclohexyl-2-phenyl-1,3-thiazolidine-4-carboxamide
CID 809786
3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid
CID 88784571

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid (CID 67943827) is acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid is CC(=O)N1C(C(=O)O)CSC1c1cccnc1.CC(=O)O.
What is the InChIKey of acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MCTYIEKUWNNOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S.C2H4O2/c1-7(14)13-9(11(15)16)6-17-10(13)8-3-2-4-12-5-8;1-2(3)4/h2-5,9-10H,6H2,1H3,(H,15,16);1H3,(H,3,4).
What are the key properties of acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid?
acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 67943827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).