2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole

C18H16N2S2 — CID 167285810

IUPAC2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole
SMILESCc1ccc2sc(CC(C)c3ccc4ncsc4c3)nc2c1
InChIInChI=1S/C18H16N2S2/c1-11-3-6-16-15(7-11)20-18(22-16)8-12(2)13-4-5-14-17(9-13)21-10-19-14/h3-7,9-10,12H,8H2,1-2H3
InChIKeyAGDWLUQKGBZWBA-UHFFFAOYSA-N
MW324.47 g/mol
LogP5.56
Rot. Bonds3

About 2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole

2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole (PubChem CID 167285810) has the molecular formula C18H16N2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole
PubChem CID167285810
Molecular FormulaC18H16N2S2
Molecular Weight324.47 g/mol
Exact Mass324.08
IUPAC Name2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole
SMILESCc1ccc2sc(CC(C)c3ccc4ncsc4c3)nc2c1
InChIInChI=1S/C18H16N2S2/c1-11-3-6-16-15(7-11)20-18(22-16)8-12(2)13-4-5-14-17(9-13)21-10-19-14/h3-7,9-10,12H,8H2,1-2H3
InChIKeyAGDWLUQKGBZWBA-UHFFFAOYSA-N
XLogP5.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-6-yl)ethanethiol
CID 167025072
1-(1,3-benzothiazol-6-yl)ethanol
CID 19045355
azane;5-methyl-1,3-benzothiazole
CID 174920703
(2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid
CID 57034889
(5-methyl-1,3-benzothiazol-2-yl)methanamine;dihydrochloride
CID 126806025
1-(1,3-benzothiazol-6-yl)ethanamine;hydrochloride
CID 68842404
2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine
CID 63066291
5-[1-(6-propan-2-ylquinazolin-2-yl)propan-2-yl]-1,3-benzothiazole
CID 134331916
2,6-bis(2-methylpropyl)-1,3-benzothiazole
CID 58138489
(6-methyl-1,3-benzothiazol-2-yl)methanethiol
CID 137419548
N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine
CID 79274818
6-octan-4-yl-1,3-benzothiazole
CID 170019483

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole?
The IUPAC name of 2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole (CID 167285810) is 2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole is Cc1ccc2sc(CC(C)c3ccc4ncsc4c3)nc2c1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole?
The InChIKey is AGDWLUQKGBZWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S2/c1-11-3-6-16-15(7-11)20-18(22-16)8-12(2)13-4-5-14-17(9-13)21-10-19-14/h3-7,9-10,12H,8H2,1-2H3.
What are the key properties of 2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole?
2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole has a molecular weight of 324.47 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole is sourced from PubChem (CID 167285810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).