3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)benzoic acid

C24H23F3N4O2S — CID 54760821

IUPAC3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)benzoic acid
SMILESCCC(C(c1ccc2nc(-c3cc(C(=O)O)cc(C(F)(F)F)c3)sc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C24H23F3N4O2S/c1-4-19(30(2)3)21(31-8-7-28-13-31)14-5-6-18-20(12-14)34-22(29-18)15-9-16(23(32)33)11-17(10-15)24(25,26)27/h5-13,19,21H,4H2,1-3H3,(H,32,33)
InChIKeyOEIQLHWNMUJYHS-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.81
Rot. Bonds7

About 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)benzoic acid

3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)benzoic acid (PubChem CID 54760821) has the molecular formula C24H23F3N4O2S and a molecular weight of 488.54 g/mol. Its IUPAC name is 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)benzoic acid
PubChem CID54760821
Molecular FormulaC24H23F3N4O2S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)benzoic acid
SMILESCCC(C(c1ccc2nc(-c3cc(C(=O)O)cc(C(F)(F)F)c3)sc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C24H23F3N4O2S/c1-4-19(30(2)3)21(31-8-7-28-13-31)14-5-6-18-20(12-14)34-22(29-18)15-9-16(23(32)33)11-17(10-15)24(25,26)27/h5-13,19,21H,4H2,1-3H3,(H,32,33)
InChIKeyOEIQLHWNMUJYHS-UHFFFAOYSA-N
XLogP5.81
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)benzoic acid (CID 54760821) is 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)benzoic acid is CCC(C(c1ccc2nc(-c3cc(C(=O)O)cc(C(F)(F)F)c3)sc2c1)n1ccnc1)N(C)C.
What is the InChIKey of 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is OEIQLHWNMUJYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2S/c1-4-19(30(2)3)21(31-8-7-28-13-31)14-5-6-18-20(12-14)34-22(29-18)15-9-16(23(32)33)11-17(10-15)24(25,26)27/h5-13,19,21H,4H2,1-3H3,(H,32,33).
What are the key properties of 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)benzoic acid?
3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 488.54 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 54760821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).