2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone

C16H15NO2S3 — CID 708193

IUPAC2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
SMILESCCOc1ccc2nc(SCC(=O)c3ccc(C)s3)sc2c1
InChIInChI=1S/C16H15NO2S3/c1-3-19-11-5-6-12-15(8-11)22-16(17-12)20-9-13(18)14-7-4-10(2)21-14/h4-8H,3,9H2,1-2H3
InChIKeyWKLURSPBAHDADP-UHFFFAOYSA-N
MW349.50 g/mol
LogP5.04
Rot. Bonds6

About 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone

2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone (PubChem CID 708193) has the molecular formula C16H15NO2S3 and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
PubChem CID708193
Molecular FormulaC16H15NO2S3
Molecular Weight349.50 g/mol
Exact Mass349.03
IUPAC Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
SMILESCCOc1ccc2nc(SCC(=O)c3ccc(C)s3)sc2c1
InChIInChI=1S/C16H15NO2S3/c1-3-19-11-5-6-12-15(8-11)22-16(17-12)20-9-13(18)14-7-4-10(2)21-14/h4-8H,3,9H2,1-2H3
InChIKeyWKLURSPBAHDADP-UHFFFAOYSA-N
XLogP5.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone (CID 708193) is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone is CCOc1ccc2nc(SCC(=O)c3ccc(C)s3)sc2c1.
What is the InChIKey of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone?
The InChIKey is WKLURSPBAHDADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S3/c1-3-19-11-5-6-12-15(8-11)22-16(17-12)20-9-13(18)14-7-4-10(2)21-14/h4-8H,3,9H2,1-2H3.
What are the key properties of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone?
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone has a molecular weight of 349.50 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 708193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).