2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone

C17H15NO2S2 — CID 796581

IUPAC2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone
SMILESCCOc1ccc2nc(SCC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C17H15NO2S2/c1-2-20-13-8-9-14-16(10-13)22-17(18-14)21-11-15(19)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyVHEFYIAPZLQTLU-UHFFFAOYSA-N
MW329.45 g/mol
LogP4.67
Rot. Bonds6

About 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone

2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone (PubChem CID 796581) has the molecular formula C17H15NO2S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone
PubChem CID796581
Molecular FormulaC17H15NO2S2
Molecular Weight329.45 g/mol
Exact Mass329.05
IUPAC Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone
SMILESCCOc1ccc2nc(SCC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C17H15NO2S2/c1-2-20-13-8-9-14-16(10-13)22-17(18-14)21-11-15(19)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyVHEFYIAPZLQTLU-UHFFFAOYSA-N
XLogP4.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(Benzyloxy)-1,3-benzothiazole-2-sulfonamide
CID 23275795
2-Methyl-benzothiazole-6-carboxylic acid (4-methoxy-phenyl)-amide
CID 1085963
(2-Methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate
CID 2354514
2-(1,3-Benzothiazol-2-ylmethoxy)benzamide
CID 7642112
N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 718830
N-[2-[2-(2-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide
CID 16015353
N-(2-{[2-(2-Methylphenoxy)ethyl]sulfanyl}-1,3-benzothiazol-6-YL)thiophene-2-carboxamide
CID 16015355
2,3,4,5,6-Pentafluoro-benzoic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10576231
2,3,4,5,6-Pentafluoro-benzoic acid 2-sulfamoyl-benzothiazol-6-yl ester
CID 10693598
Benzoic acid 2-methyl-benzothiazol-6-yl ester
CID 836197
2-[(6-Ethoxy-1,3-benzothiazol-2-yl)thio]-1-(5-methyl-2-thienyl)ethanone
CID 708193
3-Benzothiazol-2-yl-1-(4-ethoxy-phenyl)-propan-1-one
CID 1503445

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone (CID 796581) is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone is CCOc1ccc2nc(SCC(=O)c3ccccc3)sc2c1.
What is the InChIKey of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone?
The InChIKey is VHEFYIAPZLQTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S2/c1-2-20-13-8-9-14-16(10-13)22-17(18-14)21-11-15(19)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone?
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone has a molecular weight of 329.45 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 796581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).