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

C18H17N5S — CID 647568

IUPAC2-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole
SMILESCC(C)c1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C18H17N5S/c1-12(2)13-7-9-14(10-8-13)18-20-22-23(21-18)11-17-19-15-5-3-4-6-16(15)24-17/h3-10,12H,11H2,1-2H3
InChIKeyHJBXRGQKQRQJET-UHFFFAOYSA-N
MW335.44 g/mol
LogP4.12
Rot. Bonds4

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

2-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole (PubChem CID 647568) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole
PubChem CID647568
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name2-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole
SMILESCC(C)c1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C18H17N5S/c1-12(2)13-7-9-14(10-8-13)18-20-22-23(21-18)11-17-19-15-5-3-4-6-16(15)24-17/h3-10,12H,11H2,1-2H3
InChIKeyHJBXRGQKQRQJET-UHFFFAOYSA-N
XLogP4.12
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole (CID 647568) is 2-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole is CC(C)c1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1.
What is the InChIKey of 2-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole?
The InChIKey is HJBXRGQKQRQJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c1-12(2)13-7-9-14(10-8-13)18-20-22-23(21-18)11-17-19-15-5-3-4-6-16(15)24-17/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole?
2-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole has a molecular weight of 335.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 647568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).