methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate

C11H13NO4S2 — CID 7997286

IUPACmethyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@H]1CSCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13NO4S2/c1-16-11(13)10-7-17-8-12(10)18(14,15)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m1/s1
InChIKeyDTYYGENQXCDNEF-SNVBAGLBSA-N
MW287.36 g/mol
LogP0.92
Rot. Bonds3

About methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate

methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 7997286) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate
PubChem CID7997286
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Namemethyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@H]1CSCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13NO4S2/c1-16-11(13)10-7-17-8-12(10)18(14,15)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m1/s1
InChIKeyDTYYGENQXCDNEF-SNVBAGLBSA-N
XLogP0.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195
3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43172981
3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361529
3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43113873
methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161589
methyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate
CID 124855695
methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101406468
methyl (2R)-1-(benzenesulfonyl)-4-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 163144259
(4S)-N-(cyclopropylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxamide
CID 95152524
3-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361514
methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate
CID 15386103

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate (CID 7997286) is methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate is COC(=O)[C@H]1CSCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is DTYYGENQXCDNEF-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H13NO4S2/c1-16-11(13)10-7-17-8-12(10)18(14,15)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m1/s1.
What are the key properties of methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate?
methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 7997286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).