6-bromo-1,3-benzothiazole;5-iodo-1,3-benzothiazole

C14H8BrIN2S2 — CID 19006768

IUPAC6-bromo-1,3-benzothiazole;5-iodo-1,3-benzothiazole
SMILESBrc1ccc2ncsc2c1.Ic1ccc2scnc2c1
InChIInChI=1S/C7H4BrNS.C7H4INS/c8-5-1-2-6-7(3-5)10-4-9-6;8-5-1-2-7-6(3-5)9-4-10-7/h2*1-4H
InChIKeyBJUUXZVTUMXCSP-UHFFFAOYSA-N
MW475.17 g/mol
LogP5.96
Rot. Bonds

About 6-bromo-1,3-benzothiazole;5-iodo-1,3-benzothiazole

6-bromo-1,3-benzothiazole;5-iodo-1,3-benzothiazole (PubChem CID 19006768) has the molecular formula C14H8BrIN2S2 and a molecular weight of 475.17 g/mol. Its IUPAC name is 6-bromo-1,3-benzothiazole;5-iodo-1,3-benzothiazole.

Molecular Properties

Compound Name6-bromo-1,3-benzothiazole;5-iodo-1,3-benzothiazole
PubChem CID19006768
Molecular FormulaC14H8BrIN2S2
Molecular Weight475.17 g/mol
Exact Mass473.84
IUPAC Name6-bromo-1,3-benzothiazole;5-iodo-1,3-benzothiazole
SMILESBrc1ccc2ncsc2c1.Ic1ccc2scnc2c1
InChIInChI=1S/C7H4BrNS.C7H4INS/c8-5-1-2-6-7(3-5)10-4-9-6;8-5-1-2-7-6(3-5)9-4-10-7/h2*1-4H
InChIKeyBJUUXZVTUMXCSP-UHFFFAOYSA-N
XLogP5.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.17
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,3-benzothiazole;5-iodo-1,3-benzothiazole?
The IUPAC name of 6-bromo-1,3-benzothiazole;5-iodo-1,3-benzothiazole (CID 19006768) is 6-bromo-1,3-benzothiazole;5-iodo-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-1,3-benzothiazole;5-iodo-1,3-benzothiazole?
The canonical SMILES for 6-bromo-1,3-benzothiazole;5-iodo-1,3-benzothiazole is Brc1ccc2ncsc2c1.Ic1ccc2scnc2c1.
What is the InChIKey of 6-bromo-1,3-benzothiazole;5-iodo-1,3-benzothiazole?
The InChIKey is BJUUXZVTUMXCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNS.C7H4INS/c8-5-1-2-6-7(3-5)10-4-9-6;8-5-1-2-7-6(3-5)9-4-10-7/h2*1-4H.
What are the key properties of 6-bromo-1,3-benzothiazole;5-iodo-1,3-benzothiazole?
6-bromo-1,3-benzothiazole;5-iodo-1,3-benzothiazole has a molecular weight of 475.17 g/mol, XLogP of 5.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,3-benzothiazole;5-iodo-1,3-benzothiazole is sourced from PubChem (CID 19006768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).