2-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]acetamide

C18H14F3N5O2S — CID 58397466

IUPAC2-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]acetamide
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2ccc(CC(N)=O)cc21
InChIInChI=1S/C18H14F3N5O2S/c1-26-13-6-9(7-15(22)27)2-4-11(13)23-16(26)25-17-24-12-5-3-10(8-14(12)29-17)28-18(19,20)21/h2-6,8H,7H2,1H3,(H2,22,27)(H,23,24,25)
InChIKeyWMLZQOZRRHFOCG-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.85
Rot. Bonds5

About 2-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]acetamide

2-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]acetamide (PubChem CID 58397466) has the molecular formula C18H14F3N5O2S and a molecular weight of 421.40 g/mol. Its IUPAC name is 2-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]acetamide
PubChem CID58397466
Molecular FormulaC18H14F3N5O2S
Molecular Weight421.40 g/mol
Exact Mass421.08
IUPAC Name2-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]acetamide
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2ccc(CC(N)=O)cc21
InChIInChI=1S/C18H14F3N5O2S/c1-26-13-6-9(7-15(22)27)2-4-11(13)23-16(26)25-17-24-12-5-3-10(8-14(12)29-17)28-18(19,20)21/h2-6,8H,7H2,1H3,(H2,22,27)(H,23,24,25)
InChIKeyWMLZQOZRRHFOCG-UHFFFAOYSA-N
XLogP3.85
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]acetamide?
The IUPAC name of 2-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]acetamide (CID 58397466) is 2-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]acetamide.
What is the SMILES notation for 2-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]acetamide?
The canonical SMILES for 2-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]acetamide is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2ccc(CC(N)=O)cc21.
What is the InChIKey of 2-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]acetamide?
The InChIKey is WMLZQOZRRHFOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2S/c1-26-13-6-9(7-15(22)27)2-4-11(13)23-16(26)25-17-24-12-5-3-10(8-14(12)29-17)28-18(19,20)21/h2-6,8H,7H2,1H3,(H2,22,27)(H,23,24,25).
What are the key properties of 2-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]acetamide?
2-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]acetamide has a molecular weight of 421.40 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]acetamide is sourced from PubChem (CID 58397466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).