2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole

C16H13BrN4S2 — CID 1384449

IUPAC2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole
SMILESCc1cc(C)n2c(Br)c(CSc3nc4ccccc4s3)nc2n1
InChIInChI=1S/C16H13BrN4S2/c1-9-7-10(2)21-14(17)12(19-15(21)18-9)8-22-16-20-11-5-3-4-6-13(11)23-16/h3-7H,8H2,1-2H3
InChIKeyLNBWCHIOWCRYAN-UHFFFAOYSA-N
MW405.35 g/mol
LogP5.01
Rot. Bonds3

About 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole

2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 1384449) has the molecular formula C16H13BrN4S2 and a molecular weight of 405.35 g/mol. Its IUPAC name is 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole
PubChem CID1384449
Molecular FormulaC16H13BrN4S2
Molecular Weight405.35 g/mol
Exact Mass403.98
IUPAC Name2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole
SMILESCc1cc(C)n2c(Br)c(CSc3nc4ccccc4s3)nc2n1
InChIInChI=1S/C16H13BrN4S2/c1-9-7-10(2)21-14(17)12(19-15(21)18-9)8-22-16-20-11-5-3-4-6-13(11)23-16/h3-7H,8H2,1-2H3
InChIKeyLNBWCHIOWCRYAN-UHFFFAOYSA-N
XLogP5.01
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.35
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole (CID 1384449) is 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole is Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4s3)nc2n1.
What is the InChIKey of 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is LNBWCHIOWCRYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4S2/c1-9-7-10(2)21-14(17)12(19-15(21)18-9)8-22-16-20-11-5-3-4-6-13(11)23-16/h3-7H,8H2,1-2H3.
What are the key properties of 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole?
2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 405.35 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 1384449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).