3-butyl-2-phenyl-2H-1,3-benzothiazole

C17H19NS — CID 162687849

IUPAC3-butyl-2-phenyl-2H-1,3-benzothiazole
SMILESCCCCN1c2ccccc2SC1c1ccccc1
InChIInChI=1S/C17H19NS/c1-2-3-13-18-15-11-7-8-12-16(15)19-17(18)14-9-5-4-6-10-14/h4-12,17H,2-3,13H2,1H3
InChIKeyLKCMIPJYNULBJM-UHFFFAOYSA-N
MW269.41 g/mol
LogP5.10
Rot. Bonds4

About 3-butyl-2-phenyl-2H-1,3-benzothiazole

3-butyl-2-phenyl-2H-1,3-benzothiazole (PubChem CID 162687849) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-butyl-2-phenyl-2H-1,3-benzothiazole.

Molecular Properties

Compound Name3-butyl-2-phenyl-2H-1,3-benzothiazole
PubChem CID162687849
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC Name3-butyl-2-phenyl-2H-1,3-benzothiazole
SMILESCCCCN1c2ccccc2SC1c1ccccc1
InChIInChI=1S/C17H19NS/c1-2-3-13-18-15-11-7-8-12-16(15)19-17(18)14-9-5-4-6-10-14/h4-12,17H,2-3,13H2,1H3
InChIKeyLKCMIPJYNULBJM-UHFFFAOYSA-N
XLogP5.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.41
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-hexyl-2H-1,3-benzothiazole-2-thiol
CID 54483251
S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine
CID 155319447
1,3-dibutyl-4,5-dimethyl-2-phenyl-2H-imidazole;hydroiodide
CID 174891978
3-propyl-2H-1,3-benzothiazole-2-thiol
CID 152670089
4-ethyl-2,3-diphenyl-2,3-dihydro-1,4-benzothiazine
CID 134916127
ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate
CID 46894218
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid
CID 174552873
(2S,3S)-1-butyl-2,3-diphenylaziridine
CID 102330733
10-butylphenothiazine;propane
CID 177020956
3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole
CID 173287101
3-butyl-2-(4-chlorophenyl)-5-phenyl-2H-1,3-thiazole-4-carboxamide
CID 174722983

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-phenyl-2H-1,3-benzothiazole?
The IUPAC name of 3-butyl-2-phenyl-2H-1,3-benzothiazole (CID 162687849) is 3-butyl-2-phenyl-2H-1,3-benzothiazole.
What is the SMILES notation for 3-butyl-2-phenyl-2H-1,3-benzothiazole?
The canonical SMILES for 3-butyl-2-phenyl-2H-1,3-benzothiazole is CCCCN1c2ccccc2SC1c1ccccc1.
What is the InChIKey of 3-butyl-2-phenyl-2H-1,3-benzothiazole?
The InChIKey is LKCMIPJYNULBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS/c1-2-3-13-18-15-11-7-8-12-16(15)19-17(18)14-9-5-4-6-10-14/h4-12,17H,2-3,13H2,1H3.
What are the key properties of 3-butyl-2-phenyl-2H-1,3-benzothiazole?
3-butyl-2-phenyl-2H-1,3-benzothiazole has a molecular weight of 269.41 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-phenyl-2H-1,3-benzothiazole is sourced from PubChem (CID 162687849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).