2-[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole

C21H20N2S — CID 53315262

IUPAC2-[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole
SMILESC=C(c1nc2ccccc2s1)C1Cc2cccc3c2N(CCC3)C1
InChIInChI=1S/C21H20N2S/c1-14(21-22-18-9-2-3-10-19(18)24-21)17-12-16-7-4-6-15-8-5-11-23(13-17)20(15)16/h2-4,6-7,9-10,17H,1,5,8,11-13H2
InChIKeyJLRIEQLAVCHGJR-UHFFFAOYSA-N
MW332.47 g/mol
LogP4.93
Rot. Bonds2

About 2-[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole

2-[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole (PubChem CID 53315262) has the molecular formula C21H20N2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole
PubChem CID53315262
Molecular FormulaC21H20N2S
Molecular Weight332.47 g/mol
Exact Mass332.13
IUPAC Name2-[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole
SMILESC=C(c1nc2ccccc2s1)C1Cc2cccc3c2N(CCC3)C1
InChIInChI=1S/C21H20N2S/c1-14(21-22-18-9-2-3-10-19(18)24-21)17-12-16-7-4-6-15-8-5-11-23(13-17)20(15)16/h2-4,6-7,9-10,17H,1,5,8,11-13H2
InChIKeyJLRIEQLAVCHGJR-UHFFFAOYSA-N
XLogP4.93
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole (CID 53315262) is 2-[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole is C=C(c1nc2ccccc2s1)C1Cc2cccc3c2N(CCC3)C1.
What is the InChIKey of 2-[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is JLRIEQLAVCHGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2S/c1-14(21-22-18-9-2-3-10-19(18)24-21)17-12-16-7-4-6-15-8-5-11-23(13-17)20(15)16/h2-4,6-7,9-10,17H,1,5,8,11-13H2.
What are the key properties of 2-[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole?
2-[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 332.47 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 53315262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).