ethyl 6-(1,3-thiazol-2-ylsulfamoyl)cyclohexene-1-carboxylate

C12H16N2O4S2 — CID 11616678

IUPACethyl 6-(1,3-thiazol-2-ylsulfamoyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Nc1nccs1
InChIInChI=1S/C12H16N2O4S2/c1-2-18-11(15)9-5-3-4-6-10(9)20(16,17)14-12-13-7-8-19-12/h5,7-8,10H,2-4,6H2,1H3,(H,13,14)
InChIKeyTXTFXWYSVSDDLO-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.93
Rot. Bonds5

About ethyl 6-(1,3-thiazol-2-ylsulfamoyl)cyclohexene-1-carboxylate

ethyl 6-(1,3-thiazol-2-ylsulfamoyl)cyclohexene-1-carboxylate (PubChem CID 11616678) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 6-(1,3-thiazol-2-ylsulfamoyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1,3-thiazol-2-ylsulfamoyl)cyclohexene-1-carboxylate
PubChem CID11616678
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Nameethyl 6-(1,3-thiazol-2-ylsulfamoyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Nc1nccs1
InChIInChI=1S/C12H16N2O4S2/c1-2-18-11(15)9-5-3-4-6-10(9)20(16,17)14-12-13-7-8-19-12/h5,7-8,10H,2-4,6H2,1H3,(H,13,14)
InChIKeyTXTFXWYSVSDDLO-UHFFFAOYSA-N
XLogP1.93
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,3-thiazol-2-ylsulfamoyl)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-(1,3-thiazol-2-ylsulfamoyl)cyclohexene-1-carboxylate (CID 11616678) is ethyl 6-(1,3-thiazol-2-ylsulfamoyl)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-(1,3-thiazol-2-ylsulfamoyl)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-(1,3-thiazol-2-ylsulfamoyl)cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1S(=O)(=O)Nc1nccs1.
What is the InChIKey of ethyl 6-(1,3-thiazol-2-ylsulfamoyl)cyclohexene-1-carboxylate?
The InChIKey is TXTFXWYSVSDDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-2-18-11(15)9-5-3-4-6-10(9)20(16,17)14-12-13-7-8-19-12/h5,7-8,10H,2-4,6H2,1H3,(H,13,14).
What are the key properties of ethyl 6-(1,3-thiazol-2-ylsulfamoyl)cyclohexene-1-carboxylate?
ethyl 6-(1,3-thiazol-2-ylsulfamoyl)cyclohexene-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1,3-thiazol-2-ylsulfamoyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 11616678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).