3-benzo[e][1,3]benzothiazol-2-ylpropan-1-amine

C14H14N2S — CID 39106643

IUPAC3-benzo[e][1,3]benzothiazol-2-ylpropan-1-amine
SMILESNCCCc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C14H14N2S/c15-9-3-6-13-16-14-11-5-2-1-4-10(11)7-8-12(14)17-13/h1-2,4-5,7-8H,3,6,9,15H2
InChIKeyRLSDKEWQIPGABL-UHFFFAOYSA-N
MW242.35 g/mol
LogP3.34
Rot. Bonds3

About 3-benzo[e][1,3]benzothiazol-2-ylpropan-1-amine

3-benzo[e][1,3]benzothiazol-2-ylpropan-1-amine (PubChem CID 39106643) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 3-benzo[e][1,3]benzothiazol-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-benzo[e][1,3]benzothiazol-2-ylpropan-1-amine
PubChem CID39106643
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name3-benzo[e][1,3]benzothiazol-2-ylpropan-1-amine
SMILESNCCCc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C14H14N2S/c15-9-3-6-13-16-14-11-5-2-1-4-10(11)7-8-12(14)17-13/h1-2,4-5,7-8H,3,6,9,15H2
InChIKeyRLSDKEWQIPGABL-UHFFFAOYSA-N
XLogP3.34
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methyl-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106914
iridium(3+);pentakis(2-methylbenzo[e][1,3]benzothiazole)
CID 162205439
iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole)
CID 159400609
3-(5-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 43305639
5-(1,3-benzothiazol-2-yl)pentan-1-amine;ethenamine
CID 145133826
2-(3-aminopropyl)-1,3-benzothiazol-6-ol
CID 39106581
3-(6-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106695
2-[(2-butyl-1,3-benzothiazol-4-yl)oxy]ethanamine
CID 82190296
2-pentyl-1,3-benzothiazol-4-amine
CID 69228766
3-(2-benzothiophen-1-yl)propan-1-amine
CID 66663299
2-pyridin-3-ylbenzo[e][1,3]benzothiazole
CID 13407323
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943

Frequently Asked Questions

What is the IUPAC name of 3-benzo[e][1,3]benzothiazol-2-ylpropan-1-amine?
The IUPAC name of 3-benzo[e][1,3]benzothiazol-2-ylpropan-1-amine (CID 39106643) is 3-benzo[e][1,3]benzothiazol-2-ylpropan-1-amine.
What is the SMILES notation for 3-benzo[e][1,3]benzothiazol-2-ylpropan-1-amine?
The canonical SMILES for 3-benzo[e][1,3]benzothiazol-2-ylpropan-1-amine is NCCCc1nc2c(ccc3ccccc32)s1.
What is the InChIKey of 3-benzo[e][1,3]benzothiazol-2-ylpropan-1-amine?
The InChIKey is RLSDKEWQIPGABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c15-9-3-6-13-16-14-11-5-2-1-4-10(11)7-8-12(14)17-13/h1-2,4-5,7-8H,3,6,9,15H2.
What are the key properties of 3-benzo[e][1,3]benzothiazol-2-ylpropan-1-amine?
3-benzo[e][1,3]benzothiazol-2-ylpropan-1-amine has a molecular weight of 242.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzo[e][1,3]benzothiazol-2-ylpropan-1-amine is sourced from PubChem (CID 39106643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).