2-iodo-1,3-benzothiazole

C7H4INS — CID 827981

IUPAC2-iodo-1,3-benzothiazole
SMILESIc1nc2ccccc2s1
InChIInChI=1S/C7H4INS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
InChIKeyWTKCRPLRJZZCMJ-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.90
Rot. Bonds

About 2-iodo-1,3-benzothiazole

2-iodo-1,3-benzothiazole (PubChem CID 827981) has the molecular formula C7H4INS and a molecular weight of 261.09 g/mol. Its IUPAC name is 2-iodo-1,3-benzothiazole.

Molecular Properties

Compound Name2-iodo-1,3-benzothiazole
PubChem CID827981
Molecular FormulaC7H4INS
Molecular Weight261.09 g/mol
Exact Mass260.91
IUPAC Name2-iodo-1,3-benzothiazole
SMILESIc1nc2ccccc2s1
InChIInChI=1S/C7H4INS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
InChIKeyWTKCRPLRJZZCMJ-UHFFFAOYSA-N
XLogP2.90
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 52.90
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 2-iodo-1,3-benzothiazole?
The IUPAC name of 2-iodo-1,3-benzothiazole (CID 827981) is 2-iodo-1,3-benzothiazole.
What is the SMILES notation for 2-iodo-1,3-benzothiazole?
The canonical SMILES for 2-iodo-1,3-benzothiazole is Ic1nc2ccccc2s1.
What is the InChIKey of 2-iodo-1,3-benzothiazole?
The InChIKey is WTKCRPLRJZZCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4INS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H.
What are the key properties of 2-iodo-1,3-benzothiazole?
2-iodo-1,3-benzothiazole has a molecular weight of 261.09 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1,3-benzothiazole is sourced from PubChem (CID 827981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).