1-(2,4-dihydroxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone

C17H15NO4S2 — CID 2443353

IUPAC1-(2,4-dihydroxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
SMILESCCOc1ccc2nc(SCC(=O)c3ccc(O)cc3O)sc2c1
InChIInChI=1S/C17H15NO4S2/c1-2-22-11-4-6-13-16(8-11)24-17(18-13)23-9-15(21)12-5-3-10(19)7-14(12)20/h3-8,19-20H,2,9H2,1H3
InChIKeyPYLIOOOGLRRQDX-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.08
Rot. Bonds6

About 1-(2,4-dihydroxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone

1-(2,4-dihydroxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone (PubChem CID 2443353) has the molecular formula C17H15NO4S2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
PubChem CID2443353
Molecular FormulaC17H15NO4S2
Molecular Weight361.44 g/mol
Exact Mass361.04
IUPAC Name1-(2,4-dihydroxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
SMILESCCOc1ccc2nc(SCC(=O)c3ccc(O)cc3O)sc2c1
InChIInChI=1S/C17H15NO4S2/c1-2-22-11-4-6-13-16(8-11)24-17(18-13)23-9-15(21)12-5-3-10(19)7-14(12)20/h3-8,19-20H,2,9H2,1H3
InChIKeyPYLIOOOGLRRQDX-UHFFFAOYSA-N
XLogP4.08
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone (CID 2443353) is 1-(2,4-dihydroxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone is CCOc1ccc2nc(SCC(=O)c3ccc(O)cc3O)sc2c1.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
The InChIKey is PYLIOOOGLRRQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S2/c1-2-22-11-4-6-13-16(8-11)24-17(18-13)23-9-15(21)12-5-3-10(19)7-14(12)20/h3-8,19-20H,2,9H2,1H3.
What are the key properties of 1-(2,4-dihydroxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
1-(2,4-dihydroxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone has a molecular weight of 361.44 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2443353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).