1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid

C19H15F3N4O3S — CID 58397397

IUPAC1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCC(C)n1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C19H15F3N4O3S/c1-9(2)26-14-6-3-10(16(27)28)7-13(14)23-17(26)25-18-24-12-5-4-11(8-15(12)30-18)29-19(20,21)22/h3-9H,1-2H3,(H,27,28)(H,23,24,25)
InChIKeyPGXSRHHAEMHKHI-UHFFFAOYSA-N
MW436.42 g/mol
LogP5.57
Rot. Bonds5

About 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid

1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 58397397) has the molecular formula C19H15F3N4O3S and a molecular weight of 436.42 g/mol. Its IUPAC name is 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
PubChem CID58397397
Molecular FormulaC19H15F3N4O3S
Molecular Weight436.42 g/mol
Exact Mass436.08
IUPAC Name1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCC(C)n1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C19H15F3N4O3S/c1-9(2)26-14-6-3-10(16(27)28)7-13(14)23-17(26)25-18-24-12-5-4-11(8-15(12)30-18)29-19(20,21)22/h3-9H,1-2H3,(H,27,28)(H,23,24,25)
InChIKeyPGXSRHHAEMHKHI-UHFFFAOYSA-N
XLogP5.57
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.42
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 58397397) is 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid is CC(C)n1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The InChIKey is PGXSRHHAEMHKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3S/c1-9(2)26-14-6-3-10(16(27)28)7-13(14)23-17(26)25-18-24-12-5-4-11(8-15(12)30-18)29-19(20,21)22/h3-9H,1-2H3,(H,27,28)(H,23,24,25).
What are the key properties of 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 436.42 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 58397397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).