[(4R)-2-oxo-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate

C11H13NO4S2 — CID 134858073

IUPAC[(4R)-2-oxo-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CSC(=O)N2)cc1
InChIInChI=1S/C11H13NO4S2/c1-8-2-4-10(5-3-8)18(14,15)16-6-9-7-17-11(13)12-9/h2-5,9H,6-7H2,1H3,(H,12,13)/t9-/m1/s1
InChIKeyRUHMIDVBUDLRBL-SECBINFHSA-N
MW287.36 g/mol
LogP1.53
Rot. Bonds4

About [(4R)-2-oxo-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate

[(4R)-2-oxo-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134858073) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is [(4R)-2-oxo-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R)-2-oxo-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID134858073
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Name[(4R)-2-oxo-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CSC(=O)N2)cc1
InChIInChI=1S/C11H13NO4S2/c1-8-2-4-10(5-3-8)18(14,15)16-6-9-7-17-11(13)12-9/h2-5,9H,6-7H2,1H3,(H,12,13)/t9-/m1/s1
InChIKeyRUHMIDVBUDLRBL-SECBINFHSA-N
XLogP1.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 2941455
(2-Oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzene-1-sulfonate
CID 14456891
(S)-(2-oxooxazolidin-4-yl)methyl 4-methylbenzenesulfonate
CID 11032956
2-(1-Ethoxyvinyl)-1,3-thiazolidinium p-toluenesulfonate
CID 129745680
(2-methoxyethyl){(3S,4R)-4-[(4-methylphenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thienyl}amine
CID 20897806
3-[(3-Methoxypropyl)amino]-4-[(4-methylphenyl)sulfonyl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
CID 20897807
2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethyl 4-methylbenzenesulfonate
CID 10731847
{1-[(4-Methylphenyl)sulfonyl]ethyl}formamide
CID 4019666
[1-Methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiolan-1-yl] 4-methylbenzenesulfonate
CID 12641640
3,3-Dimethyl-4(R)-hydroxymethyl-1,3-thiazolidinium p-toluenesulfonate
CID 15052249
N-[2-(4-methylphenyl)sulfonylethyl]formamide
CID 15626318
(3,3-Dimethyl-1,3-thiazolidin-3-ium-4-yl)methanol;4-methylbenzenesulfonate
CID 19799084

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-oxo-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4R)-2-oxo-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate (CID 134858073) is [(4R)-2-oxo-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R)-2-oxo-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4R)-2-oxo-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CSC(=O)N2)cc1.
What is the InChIKey of [(4R)-2-oxo-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is RUHMIDVBUDLRBL-SECBINFHSA-N. The full InChI is InChI=1S/C11H13NO4S2/c1-8-2-4-10(5-3-8)18(14,15)16-6-9-7-17-11(13)12-9/h2-5,9H,6-7H2,1H3,(H,12,13)/t9-/m1/s1.
What are the key properties of [(4R)-2-oxo-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate?
[(4R)-2-oxo-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 287.36 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-oxo-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134858073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).