3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

C14H17NO3S2 — CID 43172225

IUPAC3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(SCCC(=O)N2CSCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO3S2/c1-10-2-4-11(5-3-10)20-7-6-13(16)15-9-19-8-12(15)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18)
InChIKeyKEDQYZXECBOXQE-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.46
Rot. Bonds5

About 3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43172225) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43172225
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(SCCC(=O)N2CSCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO3S2/c1-10-2-4-11(5-3-10)20-7-6-13(16)15-9-19-8-12(15)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18)
InChIKeyKEDQYZXECBOXQE-UHFFFAOYSA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144837
(4R)-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143162
3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359228
3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359237
3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359216
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 79410531
3-(3-aminopropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61157082
(4R)-3-[2-(3-methylphenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 53211524
3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359264
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 102785232
(4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 70534232
3-[3-(2-fluorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43172227

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 43172225) is 3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(SCCC(=O)N2CSCC2C(=O)O)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KEDQYZXECBOXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-10-2-4-11(5-3-10)20-7-6-13(16)15-9-19-8-12(15)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18).
What are the key properties of 3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 311.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43172225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).