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

C16H14N4S2 — CID 3609966

IUPAC2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole
SMILESCc1cc(C)n2cc(CSc3nc4ccccc4s3)nc2n1
InChIInChI=1S/C16H14N4S2/c1-10-7-11(2)20-8-12(18-15(20)17-10)9-21-16-19-13-5-3-4-6-14(13)22-16/h3-8H,9H2,1-2H3
InChIKeyNEVOKQYILKYHEF-UHFFFAOYSA-N
MW326.45 g/mol
LogP4.25
Rot. Bonds3

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

2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 3609966) has the molecular formula C16H14N4S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole
PubChem CID3609966
Molecular FormulaC16H14N4S2
Molecular Weight326.45 g/mol
Exact Mass326.07
IUPAC Name2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole
SMILESCc1cc(C)n2cc(CSc3nc4ccccc4s3)nc2n1
InChIInChI=1S/C16H14N4S2/c1-10-7-11(2)20-8-12(18-15(20)17-10)9-21-16-19-13-5-3-4-6-14(13)22-16/h3-8H,9H2,1-2H3
InChIKeyNEVOKQYILKYHEF-UHFFFAOYSA-N
XLogP4.25
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole (CID 3609966) is 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole is Cc1cc(C)n2cc(CSc3nc4ccccc4s3)nc2n1.
What is the InChIKey of 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is NEVOKQYILKYHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S2/c1-10-7-11(2)20-8-12(18-15(20)17-10)9-21-16-19-13-5-3-4-6-14(13)22-16/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole?
2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 326.45 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 3609966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).