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

C16H15NO4S2 — CID 135020971

IUPAC[4-(4-oxo-1,3-thiazolidin-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C3NC(=O)CS3)cc2)cc1
InChIInChI=1S/C16H15NO4S2/c1-11-2-8-14(9-3-11)23(19,20)21-13-6-4-12(5-7-13)16-17-15(18)10-22-16/h2-9,16H,10H2,1H3,(H,17,18)
InChIKeyNBGFFWICFDBKMV-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.62
Rot. Bonds4

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

[4-(4-oxo-1,3-thiazolidin-2-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 135020971) has the molecular formula C16H15NO4S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is [4-(4-oxo-1,3-thiazolidin-2-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(4-oxo-1,3-thiazolidin-2-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID135020971
Molecular FormulaC16H15NO4S2
Molecular Weight349.43 g/mol
Exact Mass349.04
IUPAC Name[4-(4-oxo-1,3-thiazolidin-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C3NC(=O)CS3)cc2)cc1
InChIInChI=1S/C16H15NO4S2/c1-11-2-8-14(9-3-11)23(19,20)21-13-6-4-12(5-7-13)16-17-15(18)10-22-16/h2-9,16H,10H2,1H3,(H,17,18)
InChIKeyNBGFFWICFDBKMV-UHFFFAOYSA-N
XLogP2.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-oxo-1,3-thiazolidin-2-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(4-oxo-1,3-thiazolidin-2-yl)phenyl] 4-methylbenzenesulfonate (CID 135020971) is [4-(4-oxo-1,3-thiazolidin-2-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(4-oxo-1,3-thiazolidin-2-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(4-oxo-1,3-thiazolidin-2-yl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C3NC(=O)CS3)cc2)cc1.
What is the InChIKey of [4-(4-oxo-1,3-thiazolidin-2-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is NBGFFWICFDBKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S2/c1-11-2-8-14(9-3-11)23(19,20)21-13-6-4-12(5-7-13)16-17-15(18)10-22-16/h2-9,16H,10H2,1H3,(H,17,18).
What are the key properties of [4-(4-oxo-1,3-thiazolidin-2-yl)phenyl] 4-methylbenzenesulfonate?
[4-(4-oxo-1,3-thiazolidin-2-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 349.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-oxo-1,3-thiazolidin-2-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135020971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).