[3-ethyl-2-methylsulfanyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-yl] 4-methylbenzenesulfonate

C17H22N2O4S4 — CID 139772553

IUPAC[3-ethyl-2-methylsulfanyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-yl] 4-methylbenzenesulfonate
SMILESCCN1C(=O)C(=C2SCCN2C)SC1(OS(=O)(=O)c1ccc(C)cc1)SC
InChIInChI=1S/C17H22N2O4S4/c1-5-19-15(20)14(16-18(3)10-11-25-16)26-17(19,24-4)23-27(21,22)13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3
InChIKeyYRMUQSOHJHXNFA-UHFFFAOYSA-N
MW446.64 g/mol
LogP3.12
Rot. Bonds5

About [3-ethyl-2-methylsulfanyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-yl] 4-methylbenzenesulfonate

[3-ethyl-2-methylsulfanyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-yl] 4-methylbenzenesulfonate (PubChem CID 139772553) has the molecular formula C17H22N2O4S4 and a molecular weight of 446.64 g/mol. Its IUPAC name is [3-ethyl-2-methylsulfanyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-ethyl-2-methylsulfanyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-yl] 4-methylbenzenesulfonate
PubChem CID139772553
Molecular FormulaC17H22N2O4S4
Molecular Weight446.64 g/mol
Exact Mass446.05
IUPAC Name[3-ethyl-2-methylsulfanyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-yl] 4-methylbenzenesulfonate
SMILESCCN1C(=O)C(=C2SCCN2C)SC1(OS(=O)(=O)c1ccc(C)cc1)SC
InChIInChI=1S/C17H22N2O4S4/c1-5-19-15(20)14(16-18(3)10-11-25-16)26-17(19,24-4)23-27(21,22)13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3
InChIKeyYRMUQSOHJHXNFA-UHFFFAOYSA-N
XLogP3.12
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonyloxy-2-methylsulfanyl-4-oxo-1,3-thiazolidin-3-yl]ethyl acetate
CID 139634178
(2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate
CID 101247211
(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate
CID 87625142
10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate
CID 10644641
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
amino 4-methylbenzenesulfonate
CID 10965249
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
CID 118619462

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2-methylsulfanyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-ethyl-2-methylsulfanyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-yl] 4-methylbenzenesulfonate (CID 139772553) is [3-ethyl-2-methylsulfanyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-ethyl-2-methylsulfanyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-ethyl-2-methylsulfanyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-yl] 4-methylbenzenesulfonate is CCN1C(=O)C(=C2SCCN2C)SC1(OS(=O)(=O)c1ccc(C)cc1)SC.
What is the InChIKey of [3-ethyl-2-methylsulfanyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-yl] 4-methylbenzenesulfonate?
The InChIKey is YRMUQSOHJHXNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S4/c1-5-19-15(20)14(16-18(3)10-11-25-16)26-17(19,24-4)23-27(21,22)13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3.
What are the key properties of [3-ethyl-2-methylsulfanyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-yl] 4-methylbenzenesulfonate?
[3-ethyl-2-methylsulfanyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-yl] 4-methylbenzenesulfonate has a molecular weight of 446.64 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-2-methylsulfanyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139772553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).