3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid

C13H15NO3S2 — CID 43359431

IUPAC3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCSCc1cccc(C(=O)N2CSCC2C(=O)O)c1
InChIInChI=1S/C13H15NO3S2/c1-18-6-9-3-2-4-10(5-9)12(15)14-8-19-7-11(14)13(16)17/h2-5,11H,6-8H2,1H3,(H,16,17)
InChIKeyXRQBWVSAXNSFEK-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.15
Rot. Bonds4

About 3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid

3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359431) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359431
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Name3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCSCc1cccc(C(=O)N2CSCC2C(=O)O)c1
InChIInChI=1S/C13H15NO3S2/c1-18-6-9-3-2-4-10(5-9)12(15)14-8-19-7-11(14)13(16)17/h2-5,11H,6-8H2,1H3,(H,16,17)
InChIKeyXRQBWVSAXNSFEK-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-acetamidobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359495
(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
3-[3-(dimethylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43329177
3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43099503
(4R)-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 29045368
4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63721525
(4R)-3-(4-butylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144010
3-(quinoline-6-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 62848994
3-(pyridine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 13375478
(4R)-3-[2-(3-methylphenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 53211524
azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone
CID 60667458
3-(methylsulfanylmethyl)benzoate
CID 7129113

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359431) is 3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid is CSCc1cccc(C(=O)N2CSCC2C(=O)O)c1.
What is the InChIKey of 3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XRQBWVSAXNSFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S2/c1-18-6-9-3-2-4-10(5-9)12(15)14-8-19-7-11(14)13(16)17/h2-5,11H,6-8H2,1H3,(H,16,17).
What are the key properties of 3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).