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

C23H23FN4O2S — CID 54760822

IUPAC3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-fluorobenzoic acid
SMILESCCC(C(c1ccc2nc(-c3cc(F)cc(C(=O)O)c3)sc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C23H23FN4O2S/c1-4-19(27(2)3)21(28-8-7-25-13-28)14-5-6-18-20(12-14)31-22(26-18)15-9-16(23(29)30)11-17(24)10-15/h5-13,19,21H,4H2,1-3H3,(H,29,30)
InChIKeyZDVOWUOODNSXJO-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.93
Rot. Bonds7

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

3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-fluorobenzoic acid (PubChem CID 54760822) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-fluorobenzoic acid
PubChem CID54760822
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-fluorobenzoic acid
SMILESCCC(C(c1ccc2nc(-c3cc(F)cc(C(=O)O)c3)sc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C23H23FN4O2S/c1-4-19(27(2)3)21(28-8-7-25-13-28)14-5-6-18-20(12-14)31-22(26-18)15-9-16(23(29)30)11-17(24)10-15/h5-13,19,21H,4H2,1-3H3,(H,29,30)
InChIKeyZDVOWUOODNSXJO-UHFFFAOYSA-N
XLogP4.93
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.93
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-fluorobenzoic acid?
The IUPAC name of 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-fluorobenzoic acid (CID 54760822) is 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-fluorobenzoic acid is CCC(C(c1ccc2nc(-c3cc(F)cc(C(=O)O)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-fluorobenzoic acid?
The InChIKey is ZDVOWUOODNSXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-4-19(27(2)3)21(28-8-7-25-13-28)14-5-6-18-20(12-14)31-22(26-18)15-9-16(23(29)30)11-17(24)10-15/h5-13,19,21H,4H2,1-3H3,(H,29,30).
What are the key properties of 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-fluorobenzoic acid?
3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-5-fluorobenzoic acid has a molecular weight of 438.53 g/mol, XLogP of 4.93, 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-fluorobenzoic acid is sourced from PubChem (CID 54760822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).