4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole

C20H11BrF2N2S — CID 167061698

IUPAC4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole
SMILESC=C(c1ccccc1)c1ccc(-c2c(F)c(F)c(Br)c3nsnc23)cc1
InChIInChI=1S/C20H11BrF2N2S/c1-11(12-5-3-2-4-6-12)13-7-9-14(10-8-13)15-17(22)18(23)16(21)20-19(15)24-26-25-20/h2-10H,1H2
InChIKeyCMRPBXKFHNFYLH-UHFFFAOYSA-N
MW429.29 g/mol
LogP6.46
Rot. Bonds3

About 4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole

4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole (PubChem CID 167061698) has the molecular formula C20H11BrF2N2S and a molecular weight of 429.29 g/mol. Its IUPAC name is 4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole
PubChem CID167061698
Molecular FormulaC20H11BrF2N2S
Molecular Weight429.29 g/mol
Exact Mass427.98
IUPAC Name4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole
SMILESC=C(c1ccccc1)c1ccc(-c2c(F)c(F)c(Br)c3nsnc23)cc1
InChIInChI=1S/C20H11BrF2N2S/c1-11(12-5-3-2-4-6-12)13-7-9-14(10-8-13)15-17(22)18(23)16(21)20-19(15)24-26-25-20/h2-10H,1H2
InChIKeyCMRPBXKFHNFYLH-UHFFFAOYSA-N
XLogP6.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.29
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole (CID 167061698) is 4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole is C=C(c1ccccc1)c1ccc(-c2c(F)c(F)c(Br)c3nsnc23)cc1.
What is the InChIKey of 4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole?
The InChIKey is CMRPBXKFHNFYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrF2N2S/c1-11(12-5-3-2-4-6-12)13-7-9-14(10-8-13)15-17(22)18(23)16(21)20-19(15)24-26-25-20/h2-10H,1H2.
What are the key properties of 4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole?
4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole has a molecular weight of 429.29 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 167061698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).