2-[5-(4-methylphenyl)tetrazol-1-yl]-1,3-benzothiazole

C15H11N5S — CID 155532885

IUPAC2-[5-(4-methylphenyl)tetrazol-1-yl]-1,3-benzothiazole
SMILESCc1ccc(-c2nnnn2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C15H11N5S/c1-10-6-8-11(9-7-10)14-17-18-19-20(14)15-16-12-4-2-3-5-13(12)21-15/h2-9H,1H3
InChIKeyXQLJMUXPNXGQDC-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.25
Rot. Bonds2

About 2-[5-(4-methylphenyl)tetrazol-1-yl]-1,3-benzothiazole

2-[5-(4-methylphenyl)tetrazol-1-yl]-1,3-benzothiazole (PubChem CID 155532885) has the molecular formula C15H11N5S and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)tetrazol-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)tetrazol-1-yl]-1,3-benzothiazole
PubChem CID155532885
Molecular FormulaC15H11N5S
Molecular Weight293.36 g/mol
Exact Mass293.07
IUPAC Name2-[5-(4-methylphenyl)tetrazol-1-yl]-1,3-benzothiazole
SMILESCc1ccc(-c2nnnn2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C15H11N5S/c1-10-6-8-11(9-7-10)14-17-18-19-20(14)15-16-12-4-2-3-5-13(12)21-15/h2-9H,1H3
InChIKeyXQLJMUXPNXGQDC-UHFFFAOYSA-N
XLogP3.25
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)tetrazol-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[5-(4-methylphenyl)tetrazol-1-yl]-1,3-benzothiazole (CID 155532885) is 2-[5-(4-methylphenyl)tetrazol-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-(4-methylphenyl)tetrazol-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-(4-methylphenyl)tetrazol-1-yl]-1,3-benzothiazole is Cc1ccc(-c2nnnn2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)tetrazol-1-yl]-1,3-benzothiazole?
The InChIKey is XQLJMUXPNXGQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5S/c1-10-6-8-11(9-7-10)14-17-18-19-20(14)15-16-12-4-2-3-5-13(12)21-15/h2-9H,1H3.
What are the key properties of 2-[5-(4-methylphenyl)tetrazol-1-yl]-1,3-benzothiazole?
2-[5-(4-methylphenyl)tetrazol-1-yl]-1,3-benzothiazole has a molecular weight of 293.36 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)tetrazol-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 155532885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).