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

C17H15N5O2S — CID 1150121

IUPAC2-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole
SMILESCOc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1OC
InChIInChI=1S/C17H15N5O2S/c1-23-13-8-7-11(9-14(13)24-2)17-19-21-22(20-17)10-16-18-12-5-3-4-6-15(12)25-16/h3-9H,10H2,1-2H3
InChIKeyHMMURYJABPOCCL-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.02
Rot. Bonds5

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

2-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole (PubChem CID 1150121) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole
PubChem CID1150121
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole
SMILESCOc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1OC
InChIInChI=1S/C17H15N5O2S/c1-23-13-8-7-11(9-14(13)24-2)17-19-21-22(20-17)10-16-18-12-5-3-4-6-15(12)25-16/h3-9H,10H2,1-2H3
InChIKeyHMMURYJABPOCCL-UHFFFAOYSA-N
XLogP3.02
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3,4-dimethoxyphenyl)-2-[(2-phenoxyphenyl)methyl]tetrazole
CID 7467433
2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 30725962
5-(3,4-dimethoxyphenyl)-2-[(2-methylpyrazol-3-yl)methyl]tetrazole
CID 84595829
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 51207889
2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 8711855
2-[(4,5-dimethoxy-2-methylphenyl)methyl]-5-phenyltetrazole
CID 7278075
5-(3,4-dimethoxyphenyl)-2-[2-(2-methylphenoxy)ethyl]tetrazole
CID 52615802
1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38167322
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
2-[(2-methoxy-5-methylphenyl)methyl]-5-(4-methylphenyl)tetrazole
CID 7630474

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole (CID 1150121) is 2-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole is COc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole?
The InChIKey is HMMURYJABPOCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-23-13-8-7-11(9-14(13)24-2)17-19-21-22(20-17)10-16-18-12-5-3-4-6-15(12)25-16/h3-9H,10H2,1-2H3.
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole?
2-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole has a molecular weight of 353.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 1150121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).