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

C23H24N4O2S — CID 154063186

IUPAC2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid
SMILESCCC(C(c1ccc2nc(-c3ccccc3C(=O)O)sc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C23H24N4O2S/c1-4-19(26(2)3)21(27-12-11-24-14-27)15-9-10-18-20(13-15)30-22(25-18)16-7-5-6-8-17(16)23(28)29/h5-14,19,21H,4H2,1-3H3,(H,28,29)
InChIKeyGSXIVQKLNBAZSE-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.79
Rot. Bonds7

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

2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid (PubChem CID 154063186) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid
PubChem CID154063186
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid
SMILESCCC(C(c1ccc2nc(-c3ccccc3C(=O)O)sc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C23H24N4O2S/c1-4-19(26(2)3)21(27-12-11-24-14-27)15-9-10-18-20(13-15)30-22(25-18)16-7-5-6-8-17(16)23(28)29/h5-14,19,21H,4H2,1-3H3,(H,28,29)
InChIKeyGSXIVQKLNBAZSE-UHFFFAOYSA-N
XLogP4.79
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid with MolForge

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Related Compounds

4-[[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]methyl]-2-methylbenzoic acid
CID 89483404
methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate
CID 54760442
methyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate
CID 54760440
methyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate
CID 54761534
methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate
CID 11502732
5-[[6-[4-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid
CID 123281484
N-(1,3-benzothiazol-2-ylmethyl)-4-[2-(dimethylamino)-1-imidazol-1-ylpropyl]aniline
CID 142118477
2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470279
2-[2-[imidazol-1-yl-(4-methoxyphenyl)methoxy]ethoxymethyl]benzoic acid
CID 70474479
[2-(diethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581527
2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid
CID 11154980
1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid
CID 118873926

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid?
The IUPAC name of 2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid (CID 154063186) is 2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid?
The canonical SMILES for 2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid is CCC(C(c1ccc2nc(-c3ccccc3C(=O)O)sc2c1)n1ccnc1)N(C)C.
What is the InChIKey of 2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid?
The InChIKey is GSXIVQKLNBAZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-4-19(26(2)3)21(27-12-11-24-14-27)15-9-10-18-20(13-15)30-22(25-18)16-7-5-6-8-17(16)23(28)29/h5-14,19,21H,4H2,1-3H3,(H,28,29).
What are the key properties of 2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid?
2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid has a molecular weight of 420.54 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid is sourced from PubChem (CID 154063186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).