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

C21H21F3N6O3S — CID 87360995

IUPAC1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;1,1,3-trimethylurea
SMILESCNC(=O)N(C)C.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H11F3N4O2S.C4H10N2O/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;1-5-4(7)6(2)3/h2-7H,1H3,(H,25,26)(H,21,22,23);1-3H3,(H,5,7)
InChIKeyGCSYEPTZCDPAJG-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.53
Rot. Bonds3

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

1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;1,1,3-trimethylurea (PubChem CID 87360995) has the molecular formula C21H21F3N6O3S and a molecular weight of 494.50 g/mol. Its IUPAC name is 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;1,1,3-trimethylurea.

Molecular Properties

Compound Name1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;1,1,3-trimethylurea
PubChem CID87360995
Molecular FormulaC21H21F3N6O3S
Molecular Weight494.50 g/mol
Exact Mass494.13
IUPAC Name1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;1,1,3-trimethylurea
SMILESCNC(=O)N(C)C.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H11F3N4O2S.C4H10N2O/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;1-5-4(7)6(2)3/h2-7H,1H3,(H,25,26)(H,21,22,23);1-3H3,(H,5,7)
InChIKeyGCSYEPTZCDPAJG-UHFFFAOYSA-N
XLogP4.53
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;1,1,3-trimethylurea?
The IUPAC name of 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;1,1,3-trimethylurea (CID 87360995) is 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;1,1,3-trimethylurea.
What is the SMILES notation for 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;1,1,3-trimethylurea?
The canonical SMILES for 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;1,1,3-trimethylurea is CNC(=O)N(C)C.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;1,1,3-trimethylurea?
The InChIKey is GCSYEPTZCDPAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2S.C4H10N2O/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;1-5-4(7)6(2)3/h2-7H,1H3,(H,25,26)(H,21,22,23);1-3H3,(H,5,7).
What are the key properties of 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;1,1,3-trimethylurea?
1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;1,1,3-trimethylurea has a molecular weight of 494.50 g/mol, XLogP of 4.53, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;1,1,3-trimethylurea is sourced from PubChem (CID 87360995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).