methyl 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylate

C11H17NO4S2 — CID 54337559

IUPACmethyl 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylate
SMILESCOC(=O)C1SCCN1C(=O)C(C)CSC(C)=O
InChIInChI=1S/C11H17NO4S2/c1-7(6-18-8(2)13)9(14)12-4-5-17-10(12)11(15)16-3/h7,10H,4-6H2,1-3H3
InChIKeyTWOTYRAPFXNHTE-UHFFFAOYSA-N
MW291.39 g/mol
LogP0.98
Rot. Bonds4

About methyl 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylate

methyl 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylate (PubChem CID 54337559) has the molecular formula C11H17NO4S2 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylate
PubChem CID54337559
Molecular FormulaC11H17NO4S2
Molecular Weight291.39 g/mol
Exact Mass291.06
IUPAC Namemethyl 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylate
SMILESCOC(=O)C1SCCN1C(=O)C(C)CSC(C)=O
InChIInChI=1S/C11H17NO4S2/c1-7(6-18-8(2)13)9(14)12-4-5-17-10(12)11(15)16-3/h7,10H,4-6H2,1-3H3
InChIKeyTWOTYRAPFXNHTE-UHFFFAOYSA-N
XLogP0.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3-Acetylsulfanyl-2-methyl-propionyl)-(3-methylsulfanyl-propyl)-amino]-acetic acid
CID 20285468
(2S)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-2-carboxylic acid
CID 93516962
Violaceimide D
CID 139591260
methyl (4R)-3-acetyl-1,1-dioxo-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 397196
methyl (4R)-3-propanoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate
CID 359471
Methyl (2R,4R)-2-(tert-Butyl)-3-formylthiazolidine-4-carboxylate
CID 10900479
Methyl (2R,4R)-2-(tert-Butyl)-3-formyl-4-methylthiazolidine-4-carboxylate
CID 11139397
Thiazolidine-4-carboxylic acid, 2-t-butyl-3-formyl-, methyl ester, cis-
CID 589815
methyl (2S,4S)-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate
CID 22216958
(R)-3-tert-Butyl 4-methyl 2,2-dimethylthiazolidine-3,4-dicarboxylate
CID 11065660
Methyl 3-acetyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 13501311
Methyl 3-acetyl-2-ethyl-1,3-thiazolidine-2-carboxylate
CID 21782072

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylate?
The IUPAC name of methyl 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylate (CID 54337559) is methyl 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylate.
What is the SMILES notation for methyl 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylate?
The canonical SMILES for methyl 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylate is COC(=O)C1SCCN1C(=O)C(C)CSC(C)=O.
What is the InChIKey of methyl 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylate?
The InChIKey is TWOTYRAPFXNHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S2/c1-7(6-18-8(2)13)9(14)12-4-5-17-10(12)11(15)16-3/h7,10H,4-6H2,1-3H3.
What are the key properties of methyl 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylate?
methyl 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 54337559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).