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

C9H12N2O2S — CID 130141058

IUPACmethyl 5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepine-2-carboxylate
SMILESCOC(=O)c1nc2c(s1)CNCCC2
InChIInChI=1S/C9H12N2O2S/c1-13-9(12)8-11-6-3-2-4-10-5-7(6)14-8/h10H,2-5H2,1H3
InChIKeyMHFWCEOQVALGOL-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.97
Rot. Bonds1

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

methyl 5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepine-2-carboxylate (PubChem CID 130141058) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is methyl 5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepine-2-carboxylate
PubChem CID130141058
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Namemethyl 5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepine-2-carboxylate
SMILESCOC(=O)c1nc2c(s1)CNCCC2
InChIInChI=1S/C9H12N2O2S/c1-13-9(12)8-11-6-3-2-4-10-5-7(6)14-8/h10H,2-5H2,1H3
InChIKeyMHFWCEOQVALGOL-UHFFFAOYSA-N
XLogP0.97
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepine-2-carboxylate?
The IUPAC name of methyl 5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepine-2-carboxylate (CID 130141058) is methyl 5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepine-2-carboxylate.
What is the SMILES notation for methyl 5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepine-2-carboxylate?
The canonical SMILES for methyl 5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepine-2-carboxylate is COC(=O)c1nc2c(s1)CNCCC2.
What is the InChIKey of methyl 5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepine-2-carboxylate?
The InChIKey is MHFWCEOQVALGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-13-9(12)8-11-6-3-2-4-10-5-7(6)14-8/h10H,2-5H2,1H3.
What are the key properties of methyl 5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepine-2-carboxylate?
methyl 5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepine-2-carboxylate has a molecular weight of 212.27 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepine-2-carboxylate is sourced from PubChem (CID 130141058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).