2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N,N-diethylethanethioamide

C22H21N3OS2 — CID 25063379

IUPAC2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N,N-diethylethanethioamide
SMILESCCN(CC)C(=S)COc1cccc2ccc(-c3nc4ccccc4s3)nc12
InChIInChI=1S/C22H21N3OS2/c1-3-25(4-2)20(27)14-26-18-10-7-8-15-12-13-17(23-21(15)18)22-24-16-9-5-6-11-19(16)28-22/h5-13H,3-4,14H2,1-2H3
InChIKeyIUCVXBVFZHINGP-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.56
Rot. Bonds6

About 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N,N-diethylethanethioamide

2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N,N-diethylethanethioamide (PubChem CID 25063379) has the molecular formula C22H21N3OS2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N,N-diethylethanethioamide.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N,N-diethylethanethioamide
PubChem CID25063379
Molecular FormulaC22H21N3OS2
Molecular Weight407.56 g/mol
Exact Mass407.11
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N,N-diethylethanethioamide
SMILESCCN(CC)C(=S)COc1cccc2ccc(-c3nc4ccccc4s3)nc12
InChIInChI=1S/C22H21N3OS2/c1-3-25(4-2)20(27)14-26-18-10-7-8-15-12-13-17(23-21(15)18)22-24-16-9-5-6-11-19(16)28-22/h5-13H,3-4,14H2,1-2H3
InChIKeyIUCVXBVFZHINGP-UHFFFAOYSA-N
XLogP5.56
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N,N-diethylethanethioamide?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N,N-diethylethanethioamide (CID 25063379) is 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N,N-diethylethanethioamide.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N,N-diethylethanethioamide?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N,N-diethylethanethioamide is CCN(CC)C(=S)COc1cccc2ccc(-c3nc4ccccc4s3)nc12.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N,N-diethylethanethioamide?
The InChIKey is IUCVXBVFZHINGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS2/c1-3-25(4-2)20(27)14-26-18-10-7-8-15-12-13-17(23-21(15)18)22-24-16-9-5-6-11-19(16)28-22/h5-13H,3-4,14H2,1-2H3.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N,N-diethylethanethioamide?
2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N,N-diethylethanethioamide has a molecular weight of 407.56 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)quinolin-8-yl]oxy-N,N-diethylethanethioamide is sourced from PubChem (CID 25063379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).