2-butyl-5-iodo-1,3-benzothiazole

C11H12INS — CID 166963471

IUPAC2-butyl-5-iodo-1,3-benzothiazole
SMILESCCCCc1nc2cc(I)ccc2s1
InChIInChI=1S/C11H12INS/c1-2-3-4-11-13-9-7-8(12)5-6-10(9)14-11/h5-7H,2-4H2,1H3
InChIKeyDFIOJIIYHQKLBE-UHFFFAOYSA-N
MW317.19 g/mol
LogP4.24
Rot. Bonds3

About 2-butyl-5-iodo-1,3-benzothiazole

2-butyl-5-iodo-1,3-benzothiazole (PubChem CID 166963471) has the molecular formula C11H12INS and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-butyl-5-iodo-1,3-benzothiazole.

Molecular Properties

Compound Name2-butyl-5-iodo-1,3-benzothiazole
PubChem CID166963471
Molecular FormulaC11H12INS
Molecular Weight317.19 g/mol
Exact Mass316.97
IUPAC Name2-butyl-5-iodo-1,3-benzothiazole
SMILESCCCCc1nc2cc(I)ccc2s1
InChIInChI=1S/C11H12INS/c1-2-3-4-11-13-9-7-8(12)5-6-10(9)14-11/h5-7H,2-4H2,1H3
InChIKeyDFIOJIIYHQKLBE-UHFFFAOYSA-N
XLogP4.24
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-butyl-5-iodo-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole
CID 58729688
3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189964
2-propyl-1,3-benzothiazole-5-sulfonic acid
CID 86583204
3-(5-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 43305639
(2-octyl-1,3-benzothiazol-6-yl)methanamine
CID 143097455
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
(2-ethyl-1,3-benzothiazol-5-yl)chloranium
CID 142525849
N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine
CID 43152023
2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
CID 82189959
2-butyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole
CID 82189969
2-butyl-7-fluoro-1,3-benzothiazole
CID 175941310
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-iodo-1,3-benzothiazole?
The IUPAC name of 2-butyl-5-iodo-1,3-benzothiazole (CID 166963471) is 2-butyl-5-iodo-1,3-benzothiazole.
What is the SMILES notation for 2-butyl-5-iodo-1,3-benzothiazole?
The canonical SMILES for 2-butyl-5-iodo-1,3-benzothiazole is CCCCc1nc2cc(I)ccc2s1.
What is the InChIKey of 2-butyl-5-iodo-1,3-benzothiazole?
The InChIKey is DFIOJIIYHQKLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INS/c1-2-3-4-11-13-9-7-8(12)5-6-10(9)14-11/h5-7H,2-4H2,1H3.
What are the key properties of 2-butyl-5-iodo-1,3-benzothiazole?
2-butyl-5-iodo-1,3-benzothiazole has a molecular weight of 317.19 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-iodo-1,3-benzothiazole is sourced from PubChem (CID 166963471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).