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

C19H19N5OS2 — CID 24579827

IUPAC7-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3nccn3-c3cc(C)ccc3C)nc2s1
InChIInChI=1S/C19H19N5OS2/c1-4-16-22-24-17(25)10-14(21-19(24)27-16)11-26-18-20-7-8-23(18)15-9-12(2)5-6-13(15)3/h5-10H,4,11H2,1-3H3
InChIKeySHZWFCSYKKWBJC-UHFFFAOYSA-N
MW397.53 g/mol
LogP3.81
Rot. Bonds5

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

7-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 24579827) has the molecular formula C19H19N5OS2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 7-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID24579827
Molecular FormulaC19H19N5OS2
Molecular Weight397.53 g/mol
Exact Mass397.10
IUPAC Name7-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3nccn3-c3cc(C)ccc3C)nc2s1
InChIInChI=1S/C19H19N5OS2/c1-4-16-22-24-17(25)10-14(21-19(24)27-16)11-26-18-20-7-8-23(18)15-9-12(2)5-6-13(15)3/h5-10H,4,11H2,1-3H3
InChIKeySHZWFCSYKKWBJC-UHFFFAOYSA-N
XLogP3.81
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 24579827) is 7-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CSc3nccn3-c3cc(C)ccc3C)nc2s1.
What is the InChIKey of 7-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SHZWFCSYKKWBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS2/c1-4-16-22-24-17(25)10-14(21-19(24)27-16)11-26-18-20-7-8-23(18)15-9-12(2)5-6-13(15)3/h5-10H,4,11H2,1-3H3.
What are the key properties of 7-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 397.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 24579827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).