2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole

C19H16BrClN4S2 — CID 16941669

IUPAC2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole
SMILESCc1c(Cl)ccc2sc(N3CCN(c4nc5ccc(Br)cc5s4)CC3)nc12
InChIInChI=1S/C19H16BrClN4S2/c1-11-13(21)3-5-15-17(11)23-19(26-15)25-8-6-24(7-9-25)18-22-14-4-2-12(20)10-16(14)27-18/h2-5,10H,6-9H2,1H3
InChIKeyQVJAQIVFBZVPMK-UHFFFAOYSA-N
MW479.86 g/mol
LogP5.96
Rot. Bonds2

About 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole

2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole (PubChem CID 16941669) has the molecular formula C19H16BrClN4S2 and a molecular weight of 479.86 g/mol. Its IUPAC name is 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole
PubChem CID16941669
Molecular FormulaC19H16BrClN4S2
Molecular Weight479.86 g/mol
Exact Mass477.97
IUPAC Name2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole
SMILESCc1c(Cl)ccc2sc(N3CCN(c4nc5ccc(Br)cc5s4)CC3)nc12
InChIInChI=1S/C19H16BrClN4S2/c1-11-13(21)3-5-15-17(11)23-19(26-15)25-8-6-24(7-9-25)18-22-14-4-2-12(20)10-16(14)27-18/h2-5,10H,6-9H2,1H3
InChIKeyQVJAQIVFBZVPMK-UHFFFAOYSA-N
XLogP5.96
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.86
LogP ≤ 55.96
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]-5-chloro-4-methyl-1,3-benzothiazole?
The IUPAC name of 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole (CID 16941669) is 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole is Cc1c(Cl)ccc2sc(N3CCN(c4nc5ccc(Br)cc5s4)CC3)nc12.
What is the InChIKey of 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole?
The InChIKey is QVJAQIVFBZVPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN4S2/c1-11-13(21)3-5-15-17(11)23-19(26-15)25-8-6-24(7-9-25)18-22-14-4-2-12(20)10-16(14)27-18/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole?
2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole has a molecular weight of 479.86 g/mol, XLogP of 5.96, 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]-5-chloro-4-methyl-1,3-benzothiazole is sourced from PubChem (CID 16941669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).