2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole

C17H13N7S2 — CID 172821757

IUPAC2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole
SMILESCSc1nc2ccc(Cn3cnc4cc(-n5ncnn5)ccc43)cc2s1
InChIInChI=1S/C17H13N7S2/c1-25-17-21-13-4-2-11(6-16(13)26-17)8-23-10-18-14-7-12(3-5-15(14)23)24-20-9-19-22-24/h2-7,9-10H,8H2,1H3
InChIKeyUHZURGPILLNKCC-UHFFFAOYSA-N
MW379.47 g/mol
LogP3.39
Rot. Bonds4

About 2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole

2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole (PubChem CID 172821757) has the molecular formula C17H13N7S2 and a molecular weight of 379.47 g/mol. Its IUPAC name is 2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole
PubChem CID172821757
Molecular FormulaC17H13N7S2
Molecular Weight379.47 g/mol
Exact Mass379.07
IUPAC Name2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole
SMILESCSc1nc2ccc(Cn3cnc4cc(-n5ncnn5)ccc43)cc2s1
InChIInChI=1S/C17H13N7S2/c1-25-17-21-13-4-2-11(6-16(13)26-17)8-23-10-18-14-7-12(3-5-15(14)23)24-20-9-19-22-24/h2-7,9-10H,8H2,1H3
InChIKeyUHZURGPILLNKCC-UHFFFAOYSA-N
XLogP3.39
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole
CID 89498289
6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole
CID 89498606
6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole
CID 86681075
2-methylsulfanyl-6-[[7-(triazol-2-yl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3-benzothiazole
CID 89498648
6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole
CID 131743130
2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole
CID 86681131
6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 18330964
6-(imidazo[1,2-b]pyridazin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole
CID 86681119
4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole
CID 86681171
6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole
CID 172865037
2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89499106
1-[(4-chlorophenyl)methyl]-5-methylbenzimidazole
CID 59172203

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole (CID 172821757) is 2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole is CSc1nc2ccc(Cn3cnc4cc(-n5ncnn5)ccc43)cc2s1.
What is the InChIKey of 2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is UHZURGPILLNKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7S2/c1-25-17-21-13-4-2-11(6-16(13)26-17)8-23-10-18-14-7-12(3-5-15(14)23)24-20-9-19-22-24/h2-7,9-10H,8H2,1H3.
What are the key properties of 2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole?
2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 379.47 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 172821757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).