6-(1H-pyrrol-2-yl)-1,3-benzothiazole

C11H8N2S — CID 67416063

IUPAC6-(1H-pyrrol-2-yl)-1,3-benzothiazole
SMILESc1c[nH]c(-c2ccc3ncsc3c2)c1
InChIInChI=1S/C11H8N2S/c1-2-9(12-5-1)8-3-4-10-11(6-8)14-7-13-10/h1-7,12H
InChIKeyIRDIKIKDSZOQEG-UHFFFAOYSA-N
MW200.27 g/mol
LogP3.29
Rot. Bonds1

About 6-(1H-pyrrol-2-yl)-1,3-benzothiazole

6-(1H-pyrrol-2-yl)-1,3-benzothiazole (PubChem CID 67416063) has the molecular formula C11H8N2S and a molecular weight of 200.27 g/mol. Its IUPAC name is 6-(1H-pyrrol-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-(1H-pyrrol-2-yl)-1,3-benzothiazole
PubChem CID67416063
Molecular FormulaC11H8N2S
Molecular Weight200.27 g/mol
Exact Mass200.04
IUPAC Name6-(1H-pyrrol-2-yl)-1,3-benzothiazole
SMILESc1c[nH]c(-c2ccc3ncsc3c2)c1
InChIInChI=1S/C11H8N2S/c1-2-9(12-5-1)8-3-4-10-11(6-8)14-7-13-10/h1-7,12H
InChIKeyIRDIKIKDSZOQEG-UHFFFAOYSA-N
XLogP3.29
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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2-(3,5-dimethyl-1H-pyrrol-2-yl)-1,3-benzothiazole
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Frequently Asked Questions

What is the IUPAC name of 6-(1H-pyrrol-2-yl)-1,3-benzothiazole?
The IUPAC name of 6-(1H-pyrrol-2-yl)-1,3-benzothiazole (CID 67416063) is 6-(1H-pyrrol-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-(1H-pyrrol-2-yl)-1,3-benzothiazole?
The canonical SMILES for 6-(1H-pyrrol-2-yl)-1,3-benzothiazole is c1c[nH]c(-c2ccc3ncsc3c2)c1.
What is the InChIKey of 6-(1H-pyrrol-2-yl)-1,3-benzothiazole?
The InChIKey is IRDIKIKDSZOQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2S/c1-2-9(12-5-1)8-3-4-10-11(6-8)14-7-13-10/h1-7,12H.
What are the key properties of 6-(1H-pyrrol-2-yl)-1,3-benzothiazole?
6-(1H-pyrrol-2-yl)-1,3-benzothiazole has a molecular weight of 200.27 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-pyrrol-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 67416063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).