2-(1-methoxycyclobutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C12H15NO2S — CID 116727489

IUPAC2-(1-methoxycyclobutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCOC1(c2nc3c(s2)C(=O)CCC3)CCC1
InChIInChI=1S/C12H15NO2S/c1-15-12(6-3-7-12)11-13-8-4-2-5-9(14)10(8)16-11/h2-7H2,1H3
InChIKeyLMDIVXYNQSVWSE-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.69
Rot. Bonds2

About 2-(1-methoxycyclobutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-(1-methoxycyclobutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 116727489) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-(1-methoxycyclobutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(1-methoxycyclobutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID116727489
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-(1-methoxycyclobutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCOC1(c2nc3c(s2)C(=O)CCC3)CCC1
InChIInChI=1S/C12H15NO2S/c1-15-12(6-3-7-12)11-13-8-4-2-5-9(14)10(8)16-11/h2-7H2,1H3
InChIKeyLMDIVXYNQSVWSE-UHFFFAOYSA-N
XLogP2.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methoxy-3-methylcyclohexyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 116774139
2-(1-methoxycyclohexyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 116774417
2-(1-methoxy-4-methylcyclohexyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 116774217
2-ethyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62079122
2-(6-methoxy-2-pyridinyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 103348286
2-(1-ethoxypropyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 116727490
2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62078251
2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 116727487
2-pentan-3-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62312554
ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate
CID 14955933
2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62078591
2-(4-methoxyoxan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 116774433

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycyclobutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(1-methoxycyclobutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 116727489) is 2-(1-methoxycyclobutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(1-methoxycyclobutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(1-methoxycyclobutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is COC1(c2nc3c(s2)C(=O)CCC3)CCC1.
What is the InChIKey of 2-(1-methoxycyclobutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is LMDIVXYNQSVWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-15-12(6-3-7-12)11-13-8-4-2-5-9(14)10(8)16-11/h2-7H2,1H3.
What are the key properties of 2-(1-methoxycyclobutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(1-methoxycyclobutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 237.32 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycyclobutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 116727489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).