2-benzylsulfanyl-7-[2-(1-methylpyrrol-2-yl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C19H16N4OS2 — CID 54485583

IUPAC2-benzylsulfanyl-7-[2-(1-methylpyrrol-2-yl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCn1cccc1C=Cc1cc(=O)n2nc(SCc3ccccc3)sc2n1
InChIInChI=1S/C19H16N4OS2/c1-22-11-5-8-16(22)10-9-15-12-17(24)23-18(20-15)26-19(21-23)25-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3
InChIKeyXSBDNGKGHQEUJF-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.95
Rot. Bonds5

About 2-benzylsulfanyl-7-[2-(1-methylpyrrol-2-yl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-benzylsulfanyl-7-[2-(1-methylpyrrol-2-yl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 54485583) has the molecular formula C19H16N4OS2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-[2-(1-methylpyrrol-2-yl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-benzylsulfanyl-7-[2-(1-methylpyrrol-2-yl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID54485583
Molecular FormulaC19H16N4OS2
Molecular Weight380.50 g/mol
Exact Mass380.08
IUPAC Name2-benzylsulfanyl-7-[2-(1-methylpyrrol-2-yl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCn1cccc1C=Cc1cc(=O)n2nc(SCc3ccccc3)sc2n1
InChIInChI=1S/C19H16N4OS2/c1-22-11-5-8-16(22)10-9-15-12-17(24)23-18(20-15)26-19(21-23)25-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3
InChIKeyXSBDNGKGHQEUJF-UHFFFAOYSA-N
XLogP3.95
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-[2-(1-methylpyrrol-2-yl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-benzylsulfanyl-7-[2-(1-methylpyrrol-2-yl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 54485583) is 2-benzylsulfanyl-7-[2-(1-methylpyrrol-2-yl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-benzylsulfanyl-7-[2-(1-methylpyrrol-2-yl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-benzylsulfanyl-7-[2-(1-methylpyrrol-2-yl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cn1cccc1C=Cc1cc(=O)n2nc(SCc3ccccc3)sc2n1.
What is the InChIKey of 2-benzylsulfanyl-7-[2-(1-methylpyrrol-2-yl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XSBDNGKGHQEUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS2/c1-22-11-5-8-16(22)10-9-15-12-17(24)23-18(20-15)26-19(21-23)25-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3.
What are the key properties of 2-benzylsulfanyl-7-[2-(1-methylpyrrol-2-yl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-benzylsulfanyl-7-[2-(1-methylpyrrol-2-yl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 380.50 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7-[2-(1-methylpyrrol-2-yl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 54485583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).