2-hexylsulfanyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H19N3OS2 — CID 14208917

IUPAC2-hexylsulfanyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCCCSc1nn2c(=O)cc(-c3ccccc3)nc2s1
InChIInChI=1S/C17H19N3OS2/c1-2-3-4-8-11-22-17-19-20-15(21)12-14(18-16(20)23-17)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3
InChIKeyMDZLXTFVARIENC-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.49
Rot. Bonds7

About 2-hexylsulfanyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-hexylsulfanyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 14208917) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-hexylsulfanyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-hexylsulfanyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID14208917
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name2-hexylsulfanyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCCCSc1nn2c(=O)cc(-c3ccccc3)nc2s1
InChIInChI=1S/C17H19N3OS2/c1-2-3-4-8-11-22-17-19-20-15(21)12-14(18-16(20)23-17)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3
InChIKeyMDZLXTFVARIENC-UHFFFAOYSA-N
XLogP4.49
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfanyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-hexylsulfanyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 14208917) is 2-hexylsulfanyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-hexylsulfanyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-hexylsulfanyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCCCCSc1nn2c(=O)cc(-c3ccccc3)nc2s1.
What is the InChIKey of 2-hexylsulfanyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is MDZLXTFVARIENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-2-3-4-8-11-22-17-19-20-15(21)12-14(18-16(20)23-17)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3.
What are the key properties of 2-hexylsulfanyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-hexylsulfanyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 345.49 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 14208917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).