2-[[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazole

C15H13N5S — CID 56874561

IUPAC2-[[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazole
SMILESCc1[nH]cnc1-c1nccn1Cc1nc2ccccc2s1
InChIInChI=1S/C15H13N5S/c1-10-14(18-9-17-10)15-16-6-7-20(15)8-13-19-11-4-2-3-5-12(11)21-13/h2-7,9H,8H2,1H3,(H,17,18)
InChIKeyQBNKSEHLZWFZQB-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.24
Rot. Bonds3

About 2-[[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazole

2-[[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazole (PubChem CID 56874561) has the molecular formula C15H13N5S and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-[[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazole
PubChem CID56874561
Molecular FormulaC15H13N5S
Molecular Weight295.37 g/mol
Exact Mass295.09
IUPAC Name2-[[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazole
SMILESCc1[nH]cnc1-c1nccn1Cc1nc2ccccc2s1
InChIInChI=1S/C15H13N5S/c1-10-14(18-9-17-10)15-16-6-7-20(15)8-13-19-11-4-2-3-5-12(11)21-13/h2-7,9H,8H2,1H3,(H,17,18)
InChIKeyQBNKSEHLZWFZQB-UHFFFAOYSA-N
XLogP3.24
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazole (CID 56874561) is 2-[[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazole is Cc1[nH]cnc1-c1nccn1Cc1nc2ccccc2s1.
What is the InChIKey of 2-[[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is QBNKSEHLZWFZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5S/c1-10-14(18-9-17-10)15-16-6-7-20(15)8-13-19-11-4-2-3-5-12(11)21-13/h2-7,9H,8H2,1H3,(H,17,18).
What are the key properties of 2-[[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazole?
2-[[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 295.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 56874561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).