1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol

C12H14N2OS2 — CID 142660167

IUPAC1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol
SMILESCCOc1ccc2nc(N3CC(S)C3)sc2c1
InChIInChI=1S/C12H14N2OS2/c1-2-15-8-3-4-10-11(5-8)17-12(13-10)14-6-9(16)7-14/h3-5,9,16H,2,6-7H2,1H3
InChIKeyKICBRCFRHPFJET-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.81
Rot. Bonds3

About 1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol

1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol (PubChem CID 142660167) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol.

Molecular Properties

Compound Name1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol
PubChem CID142660167
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol
SMILESCCOc1ccc2nc(N3CC(S)C3)sc2c1
InChIInChI=1S/C12H14N2OS2/c1-2-15-8-3-4-10-11(5-8)17-12(13-10)14-6-9(16)7-14/h3-5,9,16H,2,6-7H2,1H3
InChIKeyKICBRCFRHPFJET-UHFFFAOYSA-N
XLogP2.81
TPSA25.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941572
N-(4-ethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604241
[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 6625002
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128797
4-[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 146145584
[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 20883789
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,3-oxazolidin-2-one
CID 11837258
(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 9003928
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 124772392
(3,5-dimethylpiperidin-1-yl)-[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 20883866
1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-propylpiperidine-3-carboxamide
CID 20883813
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941357

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol?
The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol (CID 142660167) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol.
What is the SMILES notation for 1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol?
The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol is CCOc1ccc2nc(N3CC(S)C3)sc2c1.
What is the InChIKey of 1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol?
The InChIKey is KICBRCFRHPFJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-2-15-8-3-4-10-11(5-8)17-12(13-10)14-6-9(16)7-14/h3-5,9,16H,2,6-7H2,1H3.
What are the key properties of 1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol?
1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol has a molecular weight of 266.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol is sourced from PubChem (CID 142660167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).