3-benzyl-2-iodo-2-methyl-1,3-benzothiazole

C15H14INS — CID 175409275

IUPAC3-benzyl-2-iodo-2-methyl-1,3-benzothiazole
SMILESCC1(I)Sc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C15H14INS/c1-15(16)17(11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)18-15/h2-10H,11H2,1H3
InChIKeyFQMZVLSXAMLOCB-UHFFFAOYSA-N
MW367.25 g/mol
LogP4.91
Rot. Bonds2

About 3-benzyl-2-iodo-2-methyl-1,3-benzothiazole

3-benzyl-2-iodo-2-methyl-1,3-benzothiazole (PubChem CID 175409275) has the molecular formula C15H14INS and a molecular weight of 367.25 g/mol. Its IUPAC name is 3-benzyl-2-iodo-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name3-benzyl-2-iodo-2-methyl-1,3-benzothiazole
PubChem CID175409275
Molecular FormulaC15H14INS
Molecular Weight367.25 g/mol
Exact Mass366.99
IUPAC Name3-benzyl-2-iodo-2-methyl-1,3-benzothiazole
SMILESCC1(I)Sc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C15H14INS/c1-15(16)17(11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)18-15/h2-10H,11H2,1H3
InChIKeyFQMZVLSXAMLOCB-UHFFFAOYSA-N
XLogP4.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2,2,3-trimethyl-3H-indole
CID 175564059
4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid
CID 10829004
1-benzyl-2,2-dimethyl-3H-quinolin-4-one
CID 139227185
2-(2,3-dimethyl-1,3-benzothiazol-2-yl)-2,3-dimethyl-1,3-benzothiazole
CID 20695989
3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide
CID 172789323
3-benzyl-2H-1,3-benzothiazole
CID 5080554
3-benzyl-2H-1,3-benzothiazole;hydrobromide
CID 173117012
1-benzyl-8,8-dimethyl-1,3-diazaspiro[4.5]dec-2-en-2-amine
CID 79507017
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
1,3-dibenzyl-2-iodobenzotriazole
CID 3826095
2-benzyl-2-methyl-3,4-dihydro-1,4-benzothiazine
CID 13293497
1-benzyl-3,3-dimethyl-2-prop-2-enyl-2H-indole
CID 11087073

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-iodo-2-methyl-1,3-benzothiazole?
The IUPAC name of 3-benzyl-2-iodo-2-methyl-1,3-benzothiazole (CID 175409275) is 3-benzyl-2-iodo-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 3-benzyl-2-iodo-2-methyl-1,3-benzothiazole?
The canonical SMILES for 3-benzyl-2-iodo-2-methyl-1,3-benzothiazole is CC1(I)Sc2ccccc2N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-iodo-2-methyl-1,3-benzothiazole?
The InChIKey is FQMZVLSXAMLOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INS/c1-15(16)17(11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)18-15/h2-10H,11H2,1H3.
What are the key properties of 3-benzyl-2-iodo-2-methyl-1,3-benzothiazole?
3-benzyl-2-iodo-2-methyl-1,3-benzothiazole has a molecular weight of 367.25 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-iodo-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 175409275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).