2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole

C16H12N2S2 — CID 13760

IUPAC2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole
SMILESc1ccc2sc(CCc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C16H12N2S2/c1-3-7-13-11(5-1)17-15(19-13)9-10-16-18-12-6-2-4-8-14(12)20-16/h1-8H,9-10H2
InChIKeyRBXSJZVTIQDHKO-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.69
Rot. Bonds3

About 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole

2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole (PubChem CID 13760) has the molecular formula C16H12N2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole
PubChem CID13760
Molecular FormulaC16H12N2S2
Molecular Weight296.42 g/mol
Exact Mass296.04
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole
SMILESc1ccc2sc(CCc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C16H12N2S2/c1-3-7-13-11(5-1)17-15(19-13)9-10-16-18-12-6-2-4-8-14(12)20-16/h1-8H,9-10H2
InChIKeyRBXSJZVTIQDHKO-UHFFFAOYSA-N
XLogP4.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole (CID 13760) is 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole is c1ccc2sc(CCc3nc4ccccc4s3)nc2c1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole?
The InChIKey is RBXSJZVTIQDHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S2/c1-3-7-13-11(5-1)17-15(19-13)9-10-16-18-12-6-2-4-8-14(12)20-16/h1-8H,9-10H2.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole?
2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole has a molecular weight of 296.42 g/mol, XLogP of 4.69, 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-2-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 13760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).