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

C18H13F3N4O4S — CID 58397721

IUPAC6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C18H13F3N4O4S/c1-25-12-7-13(28-2)9(15(26)27)6-11(12)22-16(25)24-17-23-10-4-3-8(5-14(10)30-17)29-18(19,20)21/h3-7H,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyXLBZUQPZPJWOTK-UHFFFAOYSA-N
MW438.39 g/mol
LogP4.53
Rot. Bonds5

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

6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 58397721) has the molecular formula C18H13F3N4O4S and a molecular weight of 438.39 g/mol. Its IUPAC name is 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
PubChem CID58397721
Molecular FormulaC18H13F3N4O4S
Molecular Weight438.39 g/mol
Exact Mass438.06
IUPAC Name6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C18H13F3N4O4S/c1-25-12-7-13(28-2)9(15(26)27)6-11(12)22-16(25)24-17-23-10-4-3-8(5-14(10)30-17)29-18(19,20)21/h3-7H,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyXLBZUQPZPJWOTK-UHFFFAOYSA-N
XLogP4.53
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 58397721) is 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid is COc1cc2c(cc1C(=O)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.
What is the InChIKey of 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The InChIKey is XLBZUQPZPJWOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O4S/c1-25-12-7-13(28-2)9(15(26)27)6-11(12)22-16(25)24-17-23-10-4-3-8(5-14(10)30-17)29-18(19,20)21/h3-7H,1-2H3,(H,26,27)(H,22,23,24).
What are the key properties of 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 438.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 58397721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).