3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid

C14H17NO4S2 — CID 43359228

IUPAC3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1ccc(SCC(=O)N2CSCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO4S2/c1-2-19-10-3-5-11(6-4-10)21-8-13(16)15-9-20-7-12(15)14(17)18/h3-6,12H,2,7-9H2,1H3,(H,17,18)
InChIKeyKRVDZWVMNZJWPX-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.16
Rot. Bonds6

About 3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid

3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359228) has the molecular formula C14H17NO4S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359228
Molecular FormulaC14H17NO4S2
Molecular Weight327.43 g/mol
Exact Mass327.06
IUPAC Name3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1ccc(SCC(=O)N2CSCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO4S2/c1-2-19-10-3-5-11(6-4-10)21-8-13(16)15-9-20-7-12(15)14(17)18/h3-6,12H,2,7-9H2,1H3,(H,17,18)
InChIKeyKRVDZWVMNZJWPX-UHFFFAOYSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43172225
(4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144837
butyl 3-(2-phenylsulfanylacetyl)-1,3-thiazolidine-4-carboxylate
CID 42744501
4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
CID 78979759
(4S)-3-[2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 2268515
2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79028920
3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359264
3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359414
2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957510
1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 43092846
(4R)-3-[2-(3-propan-2-ylphenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61143315
3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359588

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359228) is 3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid is CCOc1ccc(SCC(=O)N2CSCC2C(=O)O)cc1.
What is the InChIKey of 3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KRVDZWVMNZJWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S2/c1-2-19-10-3-5-11(6-4-10)21-8-13(16)15-9-20-7-12(15)14(17)18/h3-6,12H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 327.43 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).