2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-4-one

C8H10N2OS — CID 602703

IUPAC2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-4-one
SMILESCc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C8H10N2OS/c1-5-10-6-3-2-4-9-8(11)7(6)12-5/h2-4H2,1H3,(H,9,11)
InChIKeyXMHMGGACWIVVNV-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.13
Rot. Bonds

About 2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-4-one

2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-4-one (PubChem CID 602703) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-4-one.

Molecular Properties

Compound Name2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-4-one
PubChem CID602703
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-4-one
SMILESCc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C8H10N2OS/c1-5-10-6-3-2-4-9-8(11)7(6)12-5/h2-4H2,1H3,(H,9,11)
InChIKeyXMHMGGACWIVVNV-UHFFFAOYSA-N
XLogP1.13
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-4-one?
The IUPAC name of 2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-4-one (CID 602703) is 2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-4-one.
What is the SMILES notation for 2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-4-one?
The canonical SMILES for 2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-4-one is Cc1nc2c(s1)C(=O)NCCC2.
What is the InChIKey of 2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-4-one?
The InChIKey is XMHMGGACWIVVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-5-10-6-3-2-4-9-8(11)7(6)12-5/h2-4H2,1H3,(H,9,11).
What are the key properties of 2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-4-one?
2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-4-one has a molecular weight of 182.25 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-4-one is sourced from PubChem (CID 602703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).