2-methyl-6,7-dihydro-5H-1,3-benzothiazol-4-one

C8H9NOS — CID 54493047

IUPAC2-methyl-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCc1nc2c(s1)CCCC2=O
InChIInChI=1S/C8H9NOS/c1-5-9-8-6(10)3-2-4-7(8)11-5/h2-4H2,1H3
InChIKeyXXCXOMQNNFDRGP-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.97
Rot. Bonds

About 2-methyl-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-methyl-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 54493047) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 2-methyl-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-methyl-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID54493047
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name2-methyl-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCc1nc2c(s1)CCCC2=O
InChIInChI=1S/C8H9NOS/c1-5-9-8-6(10)3-2-4-7(8)11-5/h2-4H2,1H3
InChIKeyXXCXOMQNNFDRGP-UHFFFAOYSA-N
XLogP1.97
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-methyl-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 54493047) is 2-methyl-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-methyl-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-methyl-6,7-dihydro-5H-1,3-benzothiazol-4-one is Cc1nc2c(s1)CCCC2=O.
What is the InChIKey of 2-methyl-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is XXCXOMQNNFDRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-5-9-8-6(10)3-2-4-7(8)11-5/h2-4H2,1H3.
What are the key properties of 2-methyl-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-methyl-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 167.23 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 54493047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).