4-[1-(1,3-benzothiazol-2-ylmethyl)imidazol-2-yl]-N-methylbenzenesulfonamide

C18H16N4O2S2 — CID 56874308

IUPAC4-[1-(1,3-benzothiazol-2-ylmethyl)imidazol-2-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2nccn2Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H16N4O2S2/c1-19-26(23,24)14-8-6-13(7-9-14)18-20-10-11-22(18)12-17-21-15-4-2-3-5-16(15)25-17/h2-11,19H,12H2,1H3
InChIKeyPZBHSBPKDKIJQC-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.12
Rot. Bonds5

About 4-[1-(1,3-benzothiazol-2-ylmethyl)imidazol-2-yl]-N-methylbenzenesulfonamide

4-[1-(1,3-benzothiazol-2-ylmethyl)imidazol-2-yl]-N-methylbenzenesulfonamide (PubChem CID 56874308) has the molecular formula C18H16N4O2S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 4-[1-(1,3-benzothiazol-2-ylmethyl)imidazol-2-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(1,3-benzothiazol-2-ylmethyl)imidazol-2-yl]-N-methylbenzenesulfonamide
PubChem CID56874308
Molecular FormulaC18H16N4O2S2
Molecular Weight384.49 g/mol
Exact Mass384.07
IUPAC Name4-[1-(1,3-benzothiazol-2-ylmethyl)imidazol-2-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2nccn2Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H16N4O2S2/c1-19-26(23,24)14-8-6-13(7-9-14)18-20-10-11-22(18)12-17-21-15-4-2-3-5-16(15)25-17/h2-11,19H,12H2,1H3
InChIKeyPZBHSBPKDKIJQC-UHFFFAOYSA-N
XLogP3.12
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2-pyridin-3-ylimidazol-1-yl)propyl]-1,3-benzothiazole
CID 70719180
1-(1,3-benzothiazol-2-ylmethyl)-N,N-diethyl-6-oxopyridine-3-sulfonamide
CID 27277189
N-(1,3-benzothiazol-2-ylmethyl)-1-(1-ethylimidazol-2-yl)methanamine
CID 62357906
3-(1,3-benzothiazol-2-ylmethyl)quinazolin-4-one
CID 2362738
1-(1,3-benzothiazol-2-ylmethyl)-5,5-dimethylimidazolidine-2,4-dione
CID 104632098
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 78809854
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzenesulfonamide
CID 8004145
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide
CID 55492533
N-(1,3-benzothiazol-2-ylmethyl)methanesulfonamide
CID 60681450
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 31101180
3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685839
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide
CID 7938840

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzothiazol-2-ylmethyl)imidazol-2-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[1-(1,3-benzothiazol-2-ylmethyl)imidazol-2-yl]-N-methylbenzenesulfonamide (CID 56874308) is 4-[1-(1,3-benzothiazol-2-ylmethyl)imidazol-2-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[1-(1,3-benzothiazol-2-ylmethyl)imidazol-2-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[1-(1,3-benzothiazol-2-ylmethyl)imidazol-2-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(-c2nccn2Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[1-(1,3-benzothiazol-2-ylmethyl)imidazol-2-yl]-N-methylbenzenesulfonamide?
The InChIKey is PZBHSBPKDKIJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S2/c1-19-26(23,24)14-8-6-13(7-9-14)18-20-10-11-22(18)12-17-21-15-4-2-3-5-16(15)25-17/h2-11,19H,12H2,1H3.
What are the key properties of 4-[1-(1,3-benzothiazol-2-ylmethyl)imidazol-2-yl]-N-methylbenzenesulfonamide?
4-[1-(1,3-benzothiazol-2-ylmethyl)imidazol-2-yl]-N-methylbenzenesulfonamide has a molecular weight of 384.49 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzothiazol-2-ylmethyl)imidazol-2-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 56874308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).