2-methylsulfanyl-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C14H11N3OS2 — CID 13188222

IUPAC2-methylsulfanyl-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCSc1nn2c(=O)cc(/C=C/c3ccccc3)nc2s1
InChIInChI=1S/C14H11N3OS2/c1-19-14-16-17-12(18)9-11(15-13(17)20-14)8-7-10-5-3-2-4-6-10/h2-9H,1H3/b8-7+
InChIKeyJHRMYLMKWMYSAV-BQYQJAHWSA-N
MW301.40 g/mol
LogP3.04
Rot. Bonds3

About 2-methylsulfanyl-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-methylsulfanyl-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 13188222) has the molecular formula C14H11N3OS2 and a molecular weight of 301.40 g/mol. Its IUPAC name is 2-methylsulfanyl-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-methylsulfanyl-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID13188222
Molecular FormulaC14H11N3OS2
Molecular Weight301.40 g/mol
Exact Mass301.03
IUPAC Name2-methylsulfanyl-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCSc1nn2c(=O)cc(/C=C/c3ccccc3)nc2s1
InChIInChI=1S/C14H11N3OS2/c1-19-14-16-17-12(18)9-11(15-13(17)20-14)8-7-10-5-3-2-4-6-10/h2-9H,1H3/b8-7+
InChIKeyJHRMYLMKWMYSAV-BQYQJAHWSA-N
XLogP3.04
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-methylsulfanyl-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 13188222) is 2-methylsulfanyl-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-methylsulfanyl-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-methylsulfanyl-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CSc1nn2c(=O)cc(/C=C/c3ccccc3)nc2s1.
What is the InChIKey of 2-methylsulfanyl-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JHRMYLMKWMYSAV-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H11N3OS2/c1-19-14-16-17-12(18)9-11(15-13(17)20-14)8-7-10-5-3-2-4-6-10/h2-9H,1H3/b8-7+.
What are the key properties of 2-methylsulfanyl-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-methylsulfanyl-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 301.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 13188222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).