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

C20H20N2O2S2 — CID 1281679

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
SMILESCCOc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1
InChIInChI=1S/C20H20N2O2S2/c1-2-24-15-9-10-16-18(12-15)26-20(21-16)25-13-19(23)22-11-5-7-14-6-3-4-8-17(14)22/h3-4,6,8-10,12H,2,5,7,11,13H2,1H3
InChIKeyXYKZTNHZVZLIOH-UHFFFAOYSA-N
MW384.53 g/mol
LogP4.77
Rot. Bonds5

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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone (PubChem CID 1281679) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
PubChem CID1281679
Molecular FormulaC20H20N2O2S2
Molecular Weight384.53 g/mol
Exact Mass384.10
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
SMILESCCOc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1
InChIInChI=1S/C20H20N2O2S2/c1-2-24-15-9-10-16-18(12-15)26-20(21-16)25-13-19(23)22-11-5-7-14-6-3-4-8-17(14)22/h3-4,6,8-10,12H,2,5,7,11,13H2,1H3
InChIKeyXYKZTNHZVZLIOH-UHFFFAOYSA-N
XLogP4.77
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone (CID 1281679) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone is CCOc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
The InChIKey is XYKZTNHZVZLIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c1-2-24-15-9-10-16-18(12-15)26-20(21-16)25-13-19(23)22-11-5-7-14-6-3-4-8-17(14)22/h3-4,6,8-10,12H,2,5,7,11,13H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone has a molecular weight of 384.53 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 1281679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).