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

C16H13N5S — CID 651908

IUPAC2-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole
SMILESCc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C16H13N5S/c1-11-6-8-12(9-7-11)16-18-20-21(19-16)10-15-17-13-4-2-3-5-14(13)22-15/h2-9H,10H2,1H3
InChIKeyDKBDSJKFNOLVGJ-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.31
Rot. Bonds3

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

2-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole (PubChem CID 651908) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole
PubChem CID651908
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name2-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole
SMILESCc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C16H13N5S/c1-11-6-8-12(9-7-11)16-18-20-21(19-16)10-15-17-13-4-2-3-5-14(13)22-15/h2-9H,10H2,1H3
InChIKeyDKBDSJKFNOLVGJ-UHFFFAOYSA-N
XLogP3.31
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.31
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-2-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole (CID 651908) is 2-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole is Cc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole?
The InChIKey is DKBDSJKFNOLVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c1-11-6-8-12(9-7-11)16-18-20-21(19-16)10-15-17-13-4-2-3-5-14(13)22-15/h2-9H,10H2,1H3.
What are the key properties of 2-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole?
2-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole has a molecular weight of 307.38 g/mol, XLogP of 3.31, 3 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-2-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 651908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).