2-[4-[2-(5-phenyltetrazol-1-yl)ethoxy]phenoxy]-1,3-benzothiazole

C22H17N5O2S — CID 67302881

IUPAC2-[4-[2-(5-phenyltetrazol-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
SMILESc1ccc(-c2nnnn2CCOc2ccc(Oc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C22H17N5O2S/c1-2-6-16(7-3-1)21-24-25-26-27(21)14-15-28-17-10-12-18(13-11-17)29-22-23-19-8-4-5-9-20(19)30-22/h1-13H,14-15H2
InChIKeyHLSXRTQKVBDHHP-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.82
Rot. Bonds7

About 2-[4-[2-(5-phenyltetrazol-1-yl)ethoxy]phenoxy]-1,3-benzothiazole

2-[4-[2-(5-phenyltetrazol-1-yl)ethoxy]phenoxy]-1,3-benzothiazole (PubChem CID 67302881) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[4-[2-(5-phenyltetrazol-1-yl)ethoxy]phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-(5-phenyltetrazol-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
PubChem CID67302881
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Name2-[4-[2-(5-phenyltetrazol-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
SMILESc1ccc(-c2nnnn2CCOc2ccc(Oc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C22H17N5O2S/c1-2-6-16(7-3-1)21-24-25-26-27(21)14-15-28-17-10-12-18(13-11-17)29-22-23-19-8-4-5-9-20(19)30-22/h1-13H,14-15H2
InChIKeyHLSXRTQKVBDHHP-UHFFFAOYSA-N
XLogP4.82
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-phenyltetrazol-1-yl)ethoxy]phenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-(5-phenyltetrazol-1-yl)ethoxy]phenoxy]-1,3-benzothiazole (CID 67302881) is 2-[4-[2-(5-phenyltetrazol-1-yl)ethoxy]phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-(5-phenyltetrazol-1-yl)ethoxy]phenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-(5-phenyltetrazol-1-yl)ethoxy]phenoxy]-1,3-benzothiazole is c1ccc(-c2nnnn2CCOc2ccc(Oc3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of 2-[4-[2-(5-phenyltetrazol-1-yl)ethoxy]phenoxy]-1,3-benzothiazole?
The InChIKey is HLSXRTQKVBDHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-2-6-16(7-3-1)21-24-25-26-27(21)14-15-28-17-10-12-18(13-11-17)29-22-23-19-8-4-5-9-20(19)30-22/h1-13H,14-15H2.
What are the key properties of 2-[4-[2-(5-phenyltetrazol-1-yl)ethoxy]phenoxy]-1,3-benzothiazole?
2-[4-[2-(5-phenyltetrazol-1-yl)ethoxy]phenoxy]-1,3-benzothiazole has a molecular weight of 415.48 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-phenyltetrazol-1-yl)ethoxy]phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 67302881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).