5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole

C7H3F2IN2S — CID 126670543

IUPAC5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole
SMILESCc1c(F)c(F)c(I)c2nsnc12
InChIInChI=1S/C7H3F2IN2S/c1-2-3(8)4(9)5(10)7-6(2)11-13-12-7/h1H3
InChIKeyRHOZJYCIJALZRW-UHFFFAOYSA-N
MW312.08 g/mol
LogP2.88
Rot. Bonds

About 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole

5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole (PubChem CID 126670543) has the molecular formula C7H3F2IN2S and a molecular weight of 312.08 g/mol. Its IUPAC name is 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole
PubChem CID126670543
Molecular FormulaC7H3F2IN2S
Molecular Weight312.08 g/mol
Exact Mass311.90
IUPAC Name5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole
SMILESCc1c(F)c(F)c(I)c2nsnc12
InChIInChI=1S/C7H3F2IN2S/c1-2-3(8)4(9)5(10)7-6(2)11-13-12-7/h1H3
InChIKeyRHOZJYCIJALZRW-UHFFFAOYSA-N
XLogP2.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.08
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole (CID 126670543) is 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole is Cc1c(F)c(F)c(I)c2nsnc12.
What is the InChIKey of 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole?
The InChIKey is RHOZJYCIJALZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F2IN2S/c1-2-3(8)4(9)5(10)7-6(2)11-13-12-7/h1H3.
What are the key properties of 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole?
5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 312.08 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 126670543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).