6-tert-butyl-2-iodo-1,3-benzothiazol-4-ol

C11H12INOS — CID 134416962

IUPAC6-tert-butyl-2-iodo-1,3-benzothiazol-4-ol
SMILESCC(C)(C)c1cc(O)c2nc(I)sc2c1
InChIInChI=1S/C11H12INOS/c1-11(2,3)6-4-7(14)9-8(5-6)15-10(12)13-9/h4-5,14H,1-3H3
InChIKeyMINFPEXWPUNATM-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.90
Rot. Bonds

About 6-tert-butyl-2-iodo-1,3-benzothiazol-4-ol

6-tert-butyl-2-iodo-1,3-benzothiazol-4-ol (PubChem CID 134416962) has the molecular formula C11H12INOS and a molecular weight of 333.19 g/mol. Its IUPAC name is 6-tert-butyl-2-iodo-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name6-tert-butyl-2-iodo-1,3-benzothiazol-4-ol
PubChem CID134416962
Molecular FormulaC11H12INOS
Molecular Weight333.19 g/mol
Exact Mass332.97
IUPAC Name6-tert-butyl-2-iodo-1,3-benzothiazol-4-ol
SMILESCC(C)(C)c1cc(O)c2nc(I)sc2c1
InChIInChI=1S/C11H12INOS/c1-11(2,3)6-4-7(14)9-8(5-6)15-10(12)13-9/h4-5,14H,1-3H3
InChIKeyMINFPEXWPUNATM-UHFFFAOYSA-N
XLogP3.90
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-2-iodo-1,3-benzothiazol-4-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-iodo-1,3-benzothiazol-4-ol?
The IUPAC name of 6-tert-butyl-2-iodo-1,3-benzothiazol-4-ol (CID 134416962) is 6-tert-butyl-2-iodo-1,3-benzothiazol-4-ol.
What is the SMILES notation for 6-tert-butyl-2-iodo-1,3-benzothiazol-4-ol?
The canonical SMILES for 6-tert-butyl-2-iodo-1,3-benzothiazol-4-ol is CC(C)(C)c1cc(O)c2nc(I)sc2c1.
What is the InChIKey of 6-tert-butyl-2-iodo-1,3-benzothiazol-4-ol?
The InChIKey is MINFPEXWPUNATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INOS/c1-11(2,3)6-4-7(14)9-8(5-6)15-10(12)13-9/h4-5,14H,1-3H3.
What are the key properties of 6-tert-butyl-2-iodo-1,3-benzothiazol-4-ol?
6-tert-butyl-2-iodo-1,3-benzothiazol-4-ol has a molecular weight of 333.19 g/mol, XLogP of 3.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-iodo-1,3-benzothiazol-4-ol is sourced from PubChem (CID 134416962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).