S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate

C13H12N2O4S3 — CID 11210494

IUPACS-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2nccs2)cc1
InChIInChI=1S/C13H12N2O4S3/c1-9(16)21-8-12(17)10-2-4-11(5-3-10)15-22(18,19)13-14-6-7-20-13/h2-7,15H,8H2,1H3
InChIKeyNPMSQEVMOGUUNM-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.41
Rot. Bonds6

About S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate

S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate (PubChem CID 11210494) has the molecular formula C13H12N2O4S3 and a molecular weight of 356.45 g/mol. Its IUPAC name is S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate
PubChem CID11210494
Molecular FormulaC13H12N2O4S3
Molecular Weight356.45 g/mol
Exact Mass356.00
IUPAC NameS-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2nccs2)cc1
InChIInChI=1S/C13H12N2O4S3/c1-9(16)21-8-12(17)10-2-4-11(5-3-10)15-22(18,19)13-14-6-7-20-13/h2-7,15H,8H2,1H3
InChIKeyNPMSQEVMOGUUNM-UHFFFAOYSA-N
XLogP2.41
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate
CID 58599182
S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11624484
S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11718384
S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11559682
S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11603343
S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11689172
S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate
CID 58599173
S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 89220456
S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate
CID 58599154
S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11553823
S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate
CID 10584638
S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate
CID 11547054

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate (CID 11210494) is S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2nccs2)cc1.
What is the InChIKey of S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate?
The InChIKey is NPMSQEVMOGUUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S3/c1-9(16)21-8-12(17)10-2-4-11(5-3-10)15-22(18,19)13-14-6-7-20-13/h2-7,15H,8H2,1H3.
What are the key properties of S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate?
S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate has a molecular weight of 356.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate is sourced from PubChem (CID 11210494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).