5-heptan-3-yl-2-methyl-1,3-benzothiazole

C15H21NS — CID 144683993

IUPAC5-heptan-3-yl-2-methyl-1,3-benzothiazole
SMILESCCCCC(CC)c1ccc2sc(C)nc2c1
InChIInChI=1S/C15H21NS/c1-4-6-7-12(5-2)13-8-9-15-14(10-13)16-11(3)17-15/h8-10,12H,4-7H2,1-3H3
InChIKeyMUQVPLUZEUSUND-UHFFFAOYSA-N
MW247.41 g/mol
LogP5.29
Rot. Bonds5

About 5-heptan-3-yl-2-methyl-1,3-benzothiazole

5-heptan-3-yl-2-methyl-1,3-benzothiazole (PubChem CID 144683993) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 5-heptan-3-yl-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-heptan-3-yl-2-methyl-1,3-benzothiazole
PubChem CID144683993
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name5-heptan-3-yl-2-methyl-1,3-benzothiazole
SMILESCCCCC(CC)c1ccc2sc(C)nc2c1
InChIInChI=1S/C15H21NS/c1-4-6-7-12(5-2)13-8-9-15-14(10-13)16-11(3)17-15/h8-10,12H,4-7H2,1-3H3
InChIKeyMUQVPLUZEUSUND-UHFFFAOYSA-N
XLogP5.29
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.41
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-heptan-3-yl-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-heptan-3-yl-2-methyl-1,3-benzothiazole (CID 144683993) is 5-heptan-3-yl-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-heptan-3-yl-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-heptan-3-yl-2-methyl-1,3-benzothiazole is CCCCC(CC)c1ccc2sc(C)nc2c1.
What is the InChIKey of 5-heptan-3-yl-2-methyl-1,3-benzothiazole?
The InChIKey is MUQVPLUZEUSUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-4-6-7-12(5-2)13-8-9-15-14(10-13)16-11(3)17-15/h8-10,12H,4-7H2,1-3H3.
What are the key properties of 5-heptan-3-yl-2-methyl-1,3-benzothiazole?
5-heptan-3-yl-2-methyl-1,3-benzothiazole has a molecular weight of 247.41 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptan-3-yl-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 144683993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).