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

C9H11NOS — CID 62079122

IUPAC2-ethyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCCc1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C9H11NOS/c1-2-8-10-6-4-3-5-7(11)9(6)12-8/h2-5H2,1H3
InChIKeyPGYPJBVYLUZTEI-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.22
Rot. Bonds1

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

2-ethyl-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 62079122) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-ethyl-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-ethyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID62079122
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name2-ethyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCCc1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C9H11NOS/c1-2-8-10-6-4-3-5-7(11)9(6)12-8/h2-5H2,1H3
InChIKeyPGYPJBVYLUZTEI-UHFFFAOYSA-N
XLogP2.22
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetonitrile
CID 62078246
2-ethyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 58541380
2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62312554
2-ethyl-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 62090244
2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62078249
ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate
CID 14955933
2-cyclopentyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62078762
2-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62079667
2-(1-ethoxypropyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 116727490
N-(4-methylphenyl)-2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)acetamide
CID 86792241
3-[2-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)ethyl]-1,3-oxazolidin-2-one
CID 86792243
2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 116727487

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-ethyl-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 62079122) is 2-ethyl-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-ethyl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-ethyl-5,6-dihydro-4H-1,3-benzothiazol-7-one is CCc1nc2c(s1)C(=O)CCC2.
What is the InChIKey of 2-ethyl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is PGYPJBVYLUZTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-2-8-10-6-4-3-5-7(11)9(6)12-8/h2-5H2,1H3.
What are the key properties of 2-ethyl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-ethyl-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 181.26 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 62079122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).