methyl 4-methylsulfonyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate

C10H14N2O4S2 — CID 166266565

IUPACmethyl 4-methylsulfonyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate
SMILESCOC(=O)c1nc2c(s1)N(S(C)(=O)=O)CCCC2
InChIInChI=1S/C10H14N2O4S2/c1-16-10(13)8-11-7-5-3-4-6-12(9(7)17-8)18(2,14)15/h3-6H2,1-2H3
InChIKeyWKMCJLZDFHZIIO-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.03
Rot. Bonds2

About methyl 4-methylsulfonyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate

methyl 4-methylsulfonyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate (PubChem CID 166266565) has the molecular formula C10H14N2O4S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is methyl 4-methylsulfonyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylsulfonyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate
PubChem CID166266565
Molecular FormulaC10H14N2O4S2
Molecular Weight290.37 g/mol
Exact Mass290.04
IUPAC Namemethyl 4-methylsulfonyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate
SMILESCOC(=O)c1nc2c(s1)N(S(C)(=O)=O)CCCC2
InChIInChI=1S/C10H14N2O4S2/c1-16-10(13)8-11-7-5-3-4-6-12(9(7)17-8)18(2,14)15/h3-6H2,1-2H3
InChIKeyWKMCJLZDFHZIIO-UHFFFAOYSA-N
XLogP1.03
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfonyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate?
The IUPAC name of methyl 4-methylsulfonyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate (CID 166266565) is methyl 4-methylsulfonyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate.
What is the SMILES notation for methyl 4-methylsulfonyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate?
The canonical SMILES for methyl 4-methylsulfonyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate is COC(=O)c1nc2c(s1)N(S(C)(=O)=O)CCCC2.
What is the InChIKey of methyl 4-methylsulfonyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate?
The InChIKey is WKMCJLZDFHZIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S2/c1-16-10(13)8-11-7-5-3-4-6-12(9(7)17-8)18(2,14)15/h3-6H2,1-2H3.
What are the key properties of methyl 4-methylsulfonyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate?
methyl 4-methylsulfonyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate has a molecular weight of 290.37 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfonyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate is sourced from PubChem (CID 166266565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).