N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide

C18H13F3N4O2S — CID 46951680

IUPACN-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCCOc1cccc2sc(NC(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)nc12
InChIInChI=1S/C18H13F3N4O2S/c1-2-27-12-4-3-5-13-14(12)24-17(28-13)25-15(26)9-6-7-10-11(8-9)23-16(22-10)18(19,20)21/h3-8H,2H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyLFSLVTAAFARFDL-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.84
Rot. Bonds4

About N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide

N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 46951680) has the molecular formula C18H13F3N4O2S and a molecular weight of 406.39 g/mol. Its IUPAC name is N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
PubChem CID46951680
Molecular FormulaC18H13F3N4O2S
Molecular Weight406.39 g/mol
Exact Mass406.07
IUPAC NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCCOc1cccc2sc(NC(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)nc12
InChIInChI=1S/C18H13F3N4O2S/c1-2-27-12-4-3-5-13-14(12)24-17(28-13)25-15(26)9-6-7-10-11(8-9)23-16(22-10)18(19,20)21/h3-8H,2H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyLFSLVTAAFARFDL-UHFFFAOYSA-N
XLogP4.84
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide (CID 46951680) is N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide is CCOc1cccc2sc(NC(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)nc12.
What is the InChIKey of N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is LFSLVTAAFARFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2S/c1-2-27-12-4-3-5-13-14(12)24-17(28-13)25-15(26)9-6-7-10-11(8-9)23-16(22-10)18(19,20)21/h3-8H,2H2,1H3,(H,22,23)(H,24,25,26).
What are the key properties of N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 406.39 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 46951680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).