5-iodo-2,4-dimethyl-1,3-benzothiazole

C9H8INS — CID 67155147

IUPAC5-iodo-2,4-dimethyl-1,3-benzothiazole
SMILESCc1nc2c(C)c(I)ccc2s1
InChIInChI=1S/C9H8INS/c1-5-7(10)3-4-8-9(5)11-6(2)12-8/h3-4H,1-2H3
InChIKeyMGKDGVHDIMKQOC-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.52
Rot. Bonds

About 5-iodo-2,4-dimethyl-1,3-benzothiazole

5-iodo-2,4-dimethyl-1,3-benzothiazole (PubChem CID 67155147) has the molecular formula C9H8INS and a molecular weight of 289.14 g/mol. Its IUPAC name is 5-iodo-2,4-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-iodo-2,4-dimethyl-1,3-benzothiazole
PubChem CID67155147
Molecular FormulaC9H8INS
Molecular Weight289.14 g/mol
Exact Mass288.94
IUPAC Name5-iodo-2,4-dimethyl-1,3-benzothiazole
SMILESCc1nc2c(C)c(I)ccc2s1
InChIInChI=1S/C9H8INS/c1-5-7(10)3-4-8-9(5)11-6(2)12-8/h3-4H,1-2H3
InChIKeyMGKDGVHDIMKQOC-UHFFFAOYSA-N
XLogP3.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2,4-dimethyl-1,3-benzothiazole?
The IUPAC name of 5-iodo-2,4-dimethyl-1,3-benzothiazole (CID 67155147) is 5-iodo-2,4-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 5-iodo-2,4-dimethyl-1,3-benzothiazole?
The canonical SMILES for 5-iodo-2,4-dimethyl-1,3-benzothiazole is Cc1nc2c(C)c(I)ccc2s1.
What is the InChIKey of 5-iodo-2,4-dimethyl-1,3-benzothiazole?
The InChIKey is MGKDGVHDIMKQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INS/c1-5-7(10)3-4-8-9(5)11-6(2)12-8/h3-4H,1-2H3.
What are the key properties of 5-iodo-2,4-dimethyl-1,3-benzothiazole?
5-iodo-2,4-dimethyl-1,3-benzothiazole has a molecular weight of 289.14 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2,4-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 67155147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).