5-[6-[2-(dimethylamino)-4-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-2-fluorobenzoic acid

C23H23FN4O2S — CID 90026798

IUPAC5-[6-[2-(dimethylamino)-4-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-2-fluorobenzoic acid
SMILESCN(C)C(CCn1ccnc1)Cc1ccc2nc(-c3ccc(F)c(C(=O)O)c3)sc2c1
InChIInChI=1S/C23H23FN4O2S/c1-27(2)17(7-9-28-10-8-25-14-28)11-15-3-6-20-21(12-15)31-22(26-20)16-4-5-19(24)18(13-16)23(29)30/h3-6,8,10,12-14,17H,7,9,11H2,1-2H3,(H,29,30)
InChIKeyGIRJMWIPRITEIG-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.56
Rot. Bonds8

About 5-[6-[2-(dimethylamino)-4-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-2-fluorobenzoic acid

5-[6-[2-(dimethylamino)-4-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-2-fluorobenzoic acid (PubChem CID 90026798) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-[6-[2-(dimethylamino)-4-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[6-[2-(dimethylamino)-4-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-2-fluorobenzoic acid
PubChem CID90026798
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name5-[6-[2-(dimethylamino)-4-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-2-fluorobenzoic acid
SMILESCN(C)C(CCn1ccnc1)Cc1ccc2nc(-c3ccc(F)c(C(=O)O)c3)sc2c1
InChIInChI=1S/C23H23FN4O2S/c1-27(2)17(7-9-28-10-8-25-14-28)11-15-3-6-20-21(12-15)31-22(26-20)16-4-5-19(24)18(13-16)23(29)30/h3-6,8,10,12-14,17H,7,9,11H2,1-2H3,(H,29,30)
InChIKeyGIRJMWIPRITEIG-UHFFFAOYSA-N
XLogP4.56
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(dimethylamino)-4-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[6-[2-(dimethylamino)-4-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-2-fluorobenzoic acid (CID 90026798) is 5-[6-[2-(dimethylamino)-4-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[6-[2-(dimethylamino)-4-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[6-[2-(dimethylamino)-4-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-2-fluorobenzoic acid is CN(C)C(CCn1ccnc1)Cc1ccc2nc(-c3ccc(F)c(C(=O)O)c3)sc2c1.
What is the InChIKey of 5-[6-[2-(dimethylamino)-4-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-2-fluorobenzoic acid?
The InChIKey is GIRJMWIPRITEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-27(2)17(7-9-28-10-8-25-14-28)11-15-3-6-20-21(12-15)31-22(26-20)16-4-5-19(24)18(13-16)23(29)30/h3-6,8,10,12-14,17H,7,9,11H2,1-2H3,(H,29,30).
What are the key properties of 5-[6-[2-(dimethylamino)-4-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-2-fluorobenzoic acid?
5-[6-[2-(dimethylamino)-4-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-2-fluorobenzoic acid has a molecular weight of 438.53 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(dimethylamino)-4-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 90026798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).