1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyldecan-1-amine

C29H38F3N5O3S — CID 159190658

About 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyldecan-1-amine

1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyldecan-1-amine (PubChem CID 159190658) has the molecular formula C29H38F3N5O3S and a molecular weight of 593.72 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyldecan-1-amine.

Molecular Properties

• Compound Name: 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyldecan-1-amine
• PubChem CID: 159190658
• Molecular Formula: C29H38F3N5O3S
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.26
• IUPAC Name: 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyldecan-1-amine
• SMILES: CCCCCCCCCCNC.CCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21
• InChI: InChI=1S/C18H13F3N4O3S.C11H25N/c1-2-25-13-6-3-9(15(26)27)7-12(13)22-16(25)24-17-23-11-5-4-10(8-14(11)29-17)28-18(19,20)21;1-3-4-5-6-7-8-9-10-11-12-2/h3-8H,2H2,1H3,(H,26,27)(H,22,23,24);12H,3-11H2,1-2H3
• InChIKey: KOAVOXKYHLJXPC-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyldecan-1-amine?

The IUPAC name of 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyldecan-1-amine (CID 159190658) is 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyldecan-1-amine.

What is the SMILES notation for 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyldecan-1-amine?

The canonical SMILES for 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyldecan-1-amine is CCCCCCCCCCNC.CCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21.

What is the InChIKey of 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyldecan-1-amine?

The InChIKey is KOAVOXKYHLJXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S.C11H25N/c1-2-25-13-6-3-9(15(26)27)7-12(13)22-16(25)24-17-23-11-5-4-10(8-14(11)29-17)28-18(19,20)21;1-3-4-5-6-7-8-9-10-11-12-2/h3-8H,2H2,1H3,(H,26,27)(H,22,23,24);12H,3-11H2,1-2H3.

What are the key properties of 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyldecan-1-amine?

1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyldecan-1-amine has a molecular weight of 593.72 g/mol, XLogP of 8.35, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyldecan-1-amine is sourced from PubChem (CID 159190658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).