7-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H14BrN5OS2 — CID 24579882

IUPAC7-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3nccn3-c3ccc(Br)cc3)nc2s1
InChIInChI=1S/C17H14BrN5OS2/c1-2-14-21-23-15(24)9-12(20-17(23)26-14)10-25-16-19-7-8-22(16)13-5-3-11(18)4-6-13/h3-9H,2,10H2,1H3
InChIKeyKLTNPLDRKUYTRG-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.95
Rot. Bonds5

About 7-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 24579882) has the molecular formula C17H14BrN5OS2 and a molecular weight of 448.37 g/mol. Its IUPAC name is 7-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID24579882
Molecular FormulaC17H14BrN5OS2
Molecular Weight448.37 g/mol
Exact Mass446.98
IUPAC Name7-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3nccn3-c3ccc(Br)cc3)nc2s1
InChIInChI=1S/C17H14BrN5OS2/c1-2-14-21-23-15(24)9-12(20-17(23)26-14)10-25-16-19-7-8-22(16)13-5-3-11(18)4-6-13/h3-9H,2,10H2,1H3
InChIKeyKLTNPLDRKUYTRG-UHFFFAOYSA-N
XLogP3.95
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 24579882) is 7-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CSc3nccn3-c3ccc(Br)cc3)nc2s1.
What is the InChIKey of 7-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is KLTNPLDRKUYTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5OS2/c1-2-14-21-23-15(24)9-12(20-17(23)26-14)10-25-16-19-7-8-22(16)13-5-3-11(18)4-6-13/h3-9H,2,10H2,1H3.
What are the key properties of 7-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 448.37 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 24579882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).