4H-[1,2]thiazolo[4,3-b]azepine 2-oxide

C7H6N2OS — CID 138676996

IUPAC4H-[1,2]thiazolo[4,3-b]azepine 2-oxide
SMILESO=S1C=C2NC=CC=CC2=N1
InChIInChI=1S/C7H6N2OS/c10-11-5-7-6(9-11)3-1-2-4-8-7/h1-5,8H
InChIKeyMHXCBAWBTHULKZ-UHFFFAOYSA-N
MW166.21 g/mol
LogP0.62
Rot. Bonds

About 4H-[1,2]thiazolo[4,3-b]azepine 2-oxide

4H-[1,2]thiazolo[4,3-b]azepine 2-oxide (PubChem CID 138676996) has the molecular formula C7H6N2OS and a molecular weight of 166.21 g/mol. Its IUPAC name is 4H-[1,2]thiazolo[4,3-b]azepine 2-oxide.

Molecular Properties

Compound Name4H-[1,2]thiazolo[4,3-b]azepine 2-oxide
PubChem CID138676996
Molecular FormulaC7H6N2OS
Molecular Weight166.21 g/mol
Exact Mass166.02
IUPAC Name4H-[1,2]thiazolo[4,3-b]azepine 2-oxide
SMILESO=S1C=C2NC=CC=CC2=N1
InChIInChI=1S/C7H6N2OS/c10-11-5-7-6(9-11)3-1-2-4-8-7/h1-5,8H
InChIKeyMHXCBAWBTHULKZ-UHFFFAOYSA-N
XLogP0.62
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4H-[1,2]thiazolo[4,3-b]azepine 2-oxide?
The IUPAC name of 4H-[1,2]thiazolo[4,3-b]azepine 2-oxide (CID 138676996) is 4H-[1,2]thiazolo[4,3-b]azepine 2-oxide.
What is the SMILES notation for 4H-[1,2]thiazolo[4,3-b]azepine 2-oxide?
The canonical SMILES for 4H-[1,2]thiazolo[4,3-b]azepine 2-oxide is O=S1C=C2NC=CC=CC2=N1.
What is the InChIKey of 4H-[1,2]thiazolo[4,3-b]azepine 2-oxide?
The InChIKey is MHXCBAWBTHULKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS/c10-11-5-7-6(9-11)3-1-2-4-8-7/h1-5,8H.
What are the key properties of 4H-[1,2]thiazolo[4,3-b]azepine 2-oxide?
4H-[1,2]thiazolo[4,3-b]azepine 2-oxide has a molecular weight of 166.21 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-[1,2]thiazolo[4,3-b]azepine 2-oxide is sourced from PubChem (CID 138676996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).