2-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole

C17H15N5OS2 — CID 2613788

IUPAC2-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCCOc1ccccc1-n1nnnc1SCc1nc2ccccc2s1
InChIInChI=1S/C17H15N5OS2/c1-2-23-14-9-5-4-8-13(14)22-17(19-20-21-22)24-11-16-18-12-7-3-6-10-15(12)25-16/h3-10H,2,11H2,1H3
InChIKeyCRBWEZWLWBCXFG-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.96
Rot. Bonds6

About 2-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole

2-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole (PubChem CID 2613788) has the molecular formula C17H15N5OS2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole
PubChem CID2613788
Molecular FormulaC17H15N5OS2
Molecular Weight369.48 g/mol
Exact Mass369.07
IUPAC Name2-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCCOc1ccccc1-n1nnnc1SCc1nc2ccccc2s1
InChIInChI=1S/C17H15N5OS2/c1-2-23-14-9-5-4-8-13(14)22-17(19-20-21-22)24-11-16-18-12-7-3-6-10-15(12)25-16/h3-10H,2,11H2,1H3
InChIKeyCRBWEZWLWBCXFG-UHFFFAOYSA-N
XLogP3.96
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 234669
2-{4-[3-(1H-Tetrazol-5-yl)-propoxy]-phenoxymethyl}-benzothiazole
CID 14650373
1-(2-Phenoxyethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 1576577
3-{[2-(3-Methoxyphenoxy)ethyl]sulfanyl}[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 1586862
2-[1-(4-Ethoxyphenyl)tetrazol-5-yl]-1,3-benzothiazole
CID 2140191
2-[1-(4-Methoxyphenyl)tetrazol-5-yl]-1,3-benzothiazole
CID 2140203
2-[[[1-(2-Methoxy-5-methylphenyl)-5-tetrazolyl]thio]methyl]-1,3-benzothiazole
CID 2608648
5-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 2559145
1-[2-(4-Methoxyphenoxy)ethylthio]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 2612601
2-[[1-(4-Methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole
CID 2617687
2-[4-(2-Ethoxy-phenyl)-piperazin-1-yl]-benzothiazole
CID 9974462
US9605007, Example 57
CID 24987308

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole (CID 2613788) is 2-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole is CCOc1ccccc1-n1nnnc1SCc1nc2ccccc2s1.
What is the InChIKey of 2-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is CRBWEZWLWBCXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS2/c1-2-23-14-9-5-4-8-13(14)22-17(19-20-21-22)24-11-16-18-12-7-3-6-10-15(12)25-16/h3-10H,2,11H2,1H3.
What are the key properties of 2-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole?
2-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 369.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 2613788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).