2-(2-phenylbutyl)-1,3-benzothiazole

C17H17NS — CID 56999152

IUPAC2-(2-phenylbutyl)-1,3-benzothiazole
SMILESCCC(Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C17H17NS/c1-2-13(14-8-4-3-5-9-14)12-17-18-15-10-6-7-11-16(15)19-17/h3-11,13H,2,12H2,1H3
InChIKeyQSEUHUTYMNFBQZ-UHFFFAOYSA-N
MW267.40 g/mol
LogP5.03
Rot. Bonds4

About 2-(2-phenylbutyl)-1,3-benzothiazole

2-(2-phenylbutyl)-1,3-benzothiazole (PubChem CID 56999152) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-(2-phenylbutyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-phenylbutyl)-1,3-benzothiazole
PubChem CID56999152
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC Name2-(2-phenylbutyl)-1,3-benzothiazole
SMILESCCC(Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C17H17NS/c1-2-13(14-8-4-3-5-9-14)12-17-18-15-10-6-7-11-16(15)19-17/h3-11,13H,2,12H2,1H3
InChIKeyQSEUHUTYMNFBQZ-UHFFFAOYSA-N
XLogP5.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.40
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,3-benzothiazol-2-yl)-2-phenylpropan-1-ol
CID 104632377
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-amine
CID 105016121
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol
CID 115823008
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
1-(1,3-benzothiazol-2-yl)-N-methylbutan-2-amine
CID 63201773
3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine
CID 104631916
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol
CID 104632394
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylbutyl)-1,3-benzothiazole?
The IUPAC name of 2-(2-phenylbutyl)-1,3-benzothiazole (CID 56999152) is 2-(2-phenylbutyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-phenylbutyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-phenylbutyl)-1,3-benzothiazole is CCC(Cc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 2-(2-phenylbutyl)-1,3-benzothiazole?
The InChIKey is QSEUHUTYMNFBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS/c1-2-13(14-8-4-3-5-9-14)12-17-18-15-10-6-7-11-16(15)19-17/h3-11,13H,2,12H2,1H3.
What are the key properties of 2-(2-phenylbutyl)-1,3-benzothiazole?
2-(2-phenylbutyl)-1,3-benzothiazole has a molecular weight of 267.40 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylbutyl)-1,3-benzothiazole is sourced from PubChem (CID 56999152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).