N-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

C17H13F3N4O3S2 — CID 58397608

IUPACN-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C17H13F3N4O3S2/c1-24-13-6-4-10(29(2,25)26)8-12(13)21-15(24)23-16-22-11-5-3-9(7-14(11)28-16)27-17(18,19)20/h3-8H,1-2H3,(H,21,22,23)
InChIKeyGPWANOPYYHYKGO-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.23
Rot. Bonds4

About N-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

N-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (PubChem CID 58397608) has the molecular formula C17H13F3N4O3S2 and a molecular weight of 442.44 g/mol. Its IUPAC name is N-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
PubChem CID58397608
Molecular FormulaC17H13F3N4O3S2
Molecular Weight442.44 g/mol
Exact Mass442.04
IUPAC NameN-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C17H13F3N4O3S2/c1-24-13-6-4-10(29(2,25)26)8-12(13)21-15(24)23-16-22-11-5-3-9(7-14(11)28-16)27-17(18,19)20/h3-8H,1-2H3,(H,21,22,23)
InChIKeyGPWANOPYYHYKGO-UHFFFAOYSA-N
XLogP4.23
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (CID 58397608) is N-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The InChIKey is GPWANOPYYHYKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S2/c1-24-13-6-4-10(29(2,25)26)8-12(13)21-15(24)23-16-22-11-5-3-9(7-14(11)28-16)27-17(18,19)20/h3-8H,1-2H3,(H,21,22,23).
What are the key properties of N-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
N-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine has a molecular weight of 442.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58397608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).