2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole

C19H17BrN4S2 — CID 16941442

IUPAC2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
SMILESCc1cccc2sc(N3CCN(c4nc5ccc(Br)cc5s4)CC3)nc12
InChIInChI=1S/C19H17BrN4S2/c1-12-3-2-4-15-17(12)22-19(25-15)24-9-7-23(8-10-24)18-21-14-6-5-13(20)11-16(14)26-18/h2-6,11H,7-10H2,1H3
InChIKeyJLRIWIXUQIUUKG-UHFFFAOYSA-N
MW445.41 g/mol
LogP5.30
Rot. Bonds2

About 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole

2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole (PubChem CID 16941442) has the molecular formula C19H17BrN4S2 and a molecular weight of 445.41 g/mol. Its IUPAC name is 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
PubChem CID16941442
Molecular FormulaC19H17BrN4S2
Molecular Weight445.41 g/mol
Exact Mass444.01
IUPAC Name2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
SMILESCc1cccc2sc(N3CCN(c4nc5ccc(Br)cc5s4)CC3)nc12
InChIInChI=1S/C19H17BrN4S2/c1-12-3-2-4-15-17(12)22-19(25-15)24-9-7-23(8-10-24)18-21-14-6-5-13(20)11-16(14)26-18/h2-6,11H,7-10H2,1H3
InChIKeyJLRIWIXUQIUUKG-UHFFFAOYSA-N
XLogP5.30
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.41
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole?
The IUPAC name of 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole (CID 16941442) is 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole is Cc1cccc2sc(N3CCN(c4nc5ccc(Br)cc5s4)CC3)nc12.
What is the InChIKey of 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole?
The InChIKey is JLRIWIXUQIUUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4S2/c1-12-3-2-4-15-17(12)22-19(25-15)24-9-7-23(8-10-24)18-21-14-6-5-13(20)11-16(14)26-18/h2-6,11H,7-10H2,1H3.
What are the key properties of 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole?
2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole has a molecular weight of 445.41 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole is sourced from PubChem (CID 16941442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).