1,3-dimethylurea;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid

C20H19F3N6O3S — CID 87360015

IUPAC1,3-dimethylurea;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCNC(=O)NC.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H11F3N4O2S.C3H8N2O/c1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16;1-4-3(6)5-2/h2-7H,1H3,(H,25,26)(H,21,22,23);1-2H3,(H2,4,5,6)
InChIKeyJUJLZQWGKPYUNZ-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.19
Rot. Bonds3

About 1,3-dimethylurea;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid

1,3-dimethylurea;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 87360015) has the molecular formula C20H19F3N6O3S and a molecular weight of 480.47 g/mol. Its IUPAC name is 1,3-dimethylurea;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethylurea;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
PubChem CID87360015
Molecular FormulaC20H19F3N6O3S
Molecular Weight480.47 g/mol
Exact Mass480.12
IUPAC Name1,3-dimethylurea;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCNC(=O)NC.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H11F3N4O2S.C3H8N2O/c1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16;1-4-3(6)5-2/h2-7H,1H3,(H,25,26)(H,21,22,23);1-2H3,(H2,4,5,6)
InChIKeyJUJLZQWGKPYUNZ-UHFFFAOYSA-N
XLogP4.19
TPSA121.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylurea;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 1,3-dimethylurea;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 87360015) is 1,3-dimethylurea;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1,3-dimethylurea;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1,3-dimethylurea;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid is CNC(=O)NC.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1,3-dimethylurea;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The InChIKey is JUJLZQWGKPYUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2S.C3H8N2O/c1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16;1-4-3(6)5-2/h2-7H,1H3,(H,25,26)(H,21,22,23);1-2H3,(H2,4,5,6).
What are the key properties of 1,3-dimethylurea;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
1,3-dimethylurea;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 480.47 g/mol, XLogP of 4.19, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylurea;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 87360015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).