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

C13H12N2S — CID 9115581

IUPAC2-(3,5-dimethyl-1H-pyrrol-2-yl)-1,3-benzothiazole
SMILESCc1cc(C)c(-c2nc3ccccc3s2)[nH]1
InChIInChI=1S/C13H12N2S/c1-8-7-9(2)14-12(8)13-15-10-5-3-4-6-11(10)16-13/h3-7,14H,1-2H3
InChIKeyBTCYCZDZXBKHSW-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.91
Rot. Bonds1

About 2-(3,5-dimethyl-1H-pyrrol-2-yl)-1,3-benzothiazole

2-(3,5-dimethyl-1H-pyrrol-2-yl)-1,3-benzothiazole (PubChem CID 9115581) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrrol-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrrol-2-yl)-1,3-benzothiazole
PubChem CID9115581
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name2-(3,5-dimethyl-1H-pyrrol-2-yl)-1,3-benzothiazole
SMILESCc1cc(C)c(-c2nc3ccccc3s2)[nH]1
InChIInChI=1S/C13H12N2S/c1-8-7-9(2)14-12(8)13-15-10-5-3-4-6-11(10)16-13/h3-7,14H,1-2H3
InChIKeyBTCYCZDZXBKHSW-UHFFFAOYSA-N
XLogP3.91
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrrol-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrrol-2-yl)-1,3-benzothiazole (CID 9115581) is 2-(3,5-dimethyl-1H-pyrrol-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrrol-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrrol-2-yl)-1,3-benzothiazole is Cc1cc(C)c(-c2nc3ccccc3s2)[nH]1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrrol-2-yl)-1,3-benzothiazole?
The InChIKey is BTCYCZDZXBKHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-8-7-9(2)14-12(8)13-15-10-5-3-4-6-11(10)16-13/h3-7,14H,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1H-pyrrol-2-yl)-1,3-benzothiazole?
2-(3,5-dimethyl-1H-pyrrol-2-yl)-1,3-benzothiazole has a molecular weight of 228.32 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrrol-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 9115581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).