6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole

C16H11BrF2N2S2 — CID 157222863

IUPAC6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole
SMILESCc1nc2c(F)cc(F)cc2s1.Cc1nc2ccc(Br)cc2s1
InChIInChI=1S/C8H6BrNS.C8H5F2NS/c1-5-10-7-3-2-6(9)4-8(7)11-5;1-4-11-8-6(10)2-5(9)3-7(8)12-4/h2-4H,1H3;2-3H,1H3
InChIKeyATEUPZVCZDPRJW-UHFFFAOYSA-N
MW413.31 g/mol
LogP6.25
Rot. Bonds

About 6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole

6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole (PubChem CID 157222863) has the molecular formula C16H11BrF2N2S2 and a molecular weight of 413.31 g/mol. Its IUPAC name is 6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole
PubChem CID157222863
Molecular FormulaC16H11BrF2N2S2
Molecular Weight413.31 g/mol
Exact Mass411.95
IUPAC Name6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole
SMILESCc1nc2c(F)cc(F)cc2s1.Cc1nc2ccc(Br)cc2s1
InChIInChI=1S/C8H6BrNS.C8H5F2NS/c1-5-10-7-3-2-6(9)4-8(7)11-5;1-4-11-8-6(10)2-5(9)3-7(8)12-4/h2-4H,1H3;2-3H,1H3
InChIKeyATEUPZVCZDPRJW-UHFFFAOYSA-N
XLogP6.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 16941666
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43230996
4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941619
(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)phosphane
CID 167500583
N-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 81437224
N-[(2,4-difluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43682594
6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole
CID 91678559
2-chloro-4,6-difluoro-1,3-benzothiazole
CID 2049883
4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941693
6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 79527745
6-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121083485
6-bromo-2-chloro-4-fluoro-1,3-benzothiazole
CID 58470056

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole?
The IUPAC name of 6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole (CID 157222863) is 6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole?
The canonical SMILES for 6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole is Cc1nc2c(F)cc(F)cc2s1.Cc1nc2ccc(Br)cc2s1.
What is the InChIKey of 6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole?
The InChIKey is ATEUPZVCZDPRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS.C8H5F2NS/c1-5-10-7-3-2-6(9)4-8(7)11-5;1-4-11-8-6(10)2-5(9)3-7(8)12-4/h2-4H,1H3;2-3H,1H3.
What are the key properties of 6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole?
6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole has a molecular weight of 413.31 g/mol, XLogP of 6.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-1,3-benzothiazole;4,6-difluoro-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 157222863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).