6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole

C13H15NS — CID 173058590

IUPAC6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole
SMILESC/C=C/c1ccc2nc(CCC)sc2c1
InChIInChI=1S/C13H15NS/c1-3-5-10-7-8-11-12(9-10)15-13(14-11)6-4-2/h3,5,7-9H,4,6H2,1-2H3/b5-3+
InChIKeyQTPPMZKUCRLRKA-HWKANZROSA-N
MW217.34 g/mol
LogP4.28
Rot. Bonds3

About 6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole

6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole (PubChem CID 173058590) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole
PubChem CID173058590
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole
SMILESC/C=C/c1ccc2nc(CCC)sc2c1
InChIInChI=1S/C13H15NS/c1-3-5-10-7-8-11-12(9-10)15-13(14-11)6-4-2/h3,5,7-9H,4,6H2,1-2H3/b5-3+
InChIKeyQTPPMZKUCRLRKA-HWKANZROSA-N
XLogP4.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole
CID 58729688
1-[(2-propyl-1,3-benzothiazol-6-yl)oxy]propan-2-ol
CID 82189904
2-chloro-N'-(2-propyl-1,3-benzothiazol-6-yl)ethanimidamide
CID 169369012
perchloric acid;2-propyl-1,3-benzothiazole
CID 158890819
(2-octyl-1,3-benzothiazol-6-yl)methanamine
CID 143097455
2,4,6-trimethyl-N-(2-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 30152738
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine
CID 169475647
6-(4-aminobut-1-enyl)-1,3-benzothiazol-2-amine
CID 170487111
3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189964
2-propyl-1,3-benzothiazole-5-sulfonic acid
CID 86583204
4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline
CID 115340106

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole?
The IUPAC name of 6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole (CID 173058590) is 6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole.
What is the SMILES notation for 6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole?
The canonical SMILES for 6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole is C/C=C/c1ccc2nc(CCC)sc2c1.
What is the InChIKey of 6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole?
The InChIKey is QTPPMZKUCRLRKA-HWKANZROSA-N. The full InChI is InChI=1S/C13H15NS/c1-3-5-10-7-8-11-12(9-10)15-13(14-11)6-4-2/h3,5,7-9H,4,6H2,1-2H3/b5-3+.
What are the key properties of 6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole?
6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole has a molecular weight of 217.34 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-prop-1-enyl]-2-propyl-1,3-benzothiazole is sourced from PubChem (CID 173058590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).