4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione

C16H10N2S2 — CID 2512502

IUPAC4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione
SMILESS=c1cc(-c2nc3ccccc3s2)c2ccccc2[nH]1
InChIInChI=1S/C16H10N2S2/c19-15-9-11(10-5-1-2-6-12(10)17-15)16-18-13-7-3-4-8-14(13)20-16/h1-9H,(H,17,19)
InChIKeyKBALDYMOEFKWSY-UHFFFAOYSA-N
MW294.40 g/mol
LogP5.17
Rot. Bonds1

About 4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione

4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione (PubChem CID 2512502) has the molecular formula C16H10N2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione
PubChem CID2512502
Molecular FormulaC16H10N2S2
Molecular Weight294.40 g/mol
Exact Mass294.03
IUPAC Name4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione
SMILESS=c1cc(-c2nc3ccccc3s2)c2ccccc2[nH]1
InChIInChI=1S/C16H10N2S2/c19-15-9-11(10-5-1-2-6-12(10)17-15)16-18-13-7-3-4-8-14(13)20-16/h1-9H,(H,17,19)
InChIKeyKBALDYMOEFKWSY-UHFFFAOYSA-N
XLogP5.17
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.40
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-4-(9H-carbazol-1-yl)phenol
CID 141250779
2-[4-(4-fluorophenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056267
2-[6-(1H-benzimidazol-2-yl)-2H-benzotriazol-5-yl]-1,3-benzothiazole
CID 91160562
2-amino-3-(1,3-benzothiazol-2-yl)-1H-quinolin-4-one
CID 11748385
2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole
CID 132916412
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
3-(1,3-benzothiazol-2-yl)-5-methyl-1H-indol-2-ol
CID 143131565
2-[5-(9H-carbazol-1-yl)-2-methoxyphenyl]-1,3-benzothiazole
CID 141250783
2-(2-methylquinolin-3-yl)-1,3-benzothiazole
CID 163587218
1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole
CID 2336016
2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole
CID 171056417

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione (CID 2512502) is 4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione is S=c1cc(-c2nc3ccccc3s2)c2ccccc2[nH]1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione?
The InChIKey is KBALDYMOEFKWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2S2/c19-15-9-11(10-5-1-2-6-12(10)17-15)16-18-13-7-3-4-8-14(13)20-16/h1-9H,(H,17,19).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione?
4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione has a molecular weight of 294.40 g/mol, XLogP of 5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione is sourced from PubChem (CID 2512502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).