2-methylsulfinyl-4-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole

C17H12F3N3O2S2 — CID 172850659

IUPAC2-methylsulfinyl-4-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole
SMILESCS(=O)c1nc2c(Cn3cnc4cc(OC(F)(F)F)ccc43)cccc2s1
InChIInChI=1S/C17H12F3N3O2S2/c1-27(24)16-22-15-10(3-2-4-14(15)26-16)8-23-9-21-12-7-11(5-6-13(12)23)25-17(18,19)20/h2-7,9H,8H2,1H3
InChIKeyYAFFHHKGTPTGKI-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.33
Rot. Bonds4

About 2-methylsulfinyl-4-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole

2-methylsulfinyl-4-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole (PubChem CID 172850659) has the molecular formula C17H12F3N3O2S2 and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-methylsulfinyl-4-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-methylsulfinyl-4-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole
PubChem CID172850659
Molecular FormulaC17H12F3N3O2S2
Molecular Weight411.43 g/mol
Exact Mass411.03
IUPAC Name2-methylsulfinyl-4-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole
SMILESCS(=O)c1nc2c(Cn3cnc4cc(OC(F)(F)F)ccc43)cccc2s1
InChIInChI=1S/C17H12F3N3O2S2/c1-27(24)16-22-15-10(3-2-4-14(15)26-16)8-23-9-21-12-7-11(5-6-13(12)23)25-17(18,19)20/h2-7,9H,8H2,1H3
InChIKeyYAFFHHKGTPTGKI-UHFFFAOYSA-N
XLogP4.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole
CID 86681131
6-[(5-bromobenzimidazol-1-yl)methyl]-2-methylsulfinyl-1,3-benzothiazole
CID 86681075
2-bromo-4-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazole
CID 172682989
4,5-bis(benzimidazol-1-ylmethyl)acridine
CID 102172067
1-benzyl-5-methoxybenzimidazole
CID 10900689
6-ethoxy-2-methylsulfinyl-1,3-benzothiazole
CID 119089586
1-[(2-ethylphenyl)methyl]benzimidazol-5-amine
CID 64694587
3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 152634661
6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole
CID 172865037
2-methyl-1-[6-[3-(trifluoromethoxy)phenyl]benzimidazol-1-yl]propan-2-ol
CID 129041207
1-methyl-5-(trifluoromethoxy)benzimidazol-2-amine
CID 69449777
N-[[2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-4-yl]methoxymethyl]pyridin-2-amine
CID 90752283

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-4-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-methylsulfinyl-4-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole (CID 172850659) is 2-methylsulfinyl-4-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-methylsulfinyl-4-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-methylsulfinyl-4-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole is CS(=O)c1nc2c(Cn3cnc4cc(OC(F)(F)F)ccc43)cccc2s1.
What is the InChIKey of 2-methylsulfinyl-4-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is YAFFHHKGTPTGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S2/c1-27(24)16-22-15-10(3-2-4-14(15)26-16)8-23-9-21-12-7-11(5-6-13(12)23)25-17(18,19)20/h2-7,9H,8H2,1H3.
What are the key properties of 2-methylsulfinyl-4-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole?
2-methylsulfinyl-4-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 411.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-4-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 172850659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).