2-benzylsulfonyl-6-ethoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C14H13N3O4S2 — CID 14254446

IUPAC2-benzylsulfonyl-6-ethoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCOc1cnc2sc(S(=O)(=O)Cc3ccccc3)nn2c1=O
InChIInChI=1S/C14H13N3O4S2/c1-2-21-11-8-15-13-17(12(11)18)16-14(22-13)23(19,20)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyGWOOQXOPHJCVST-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.52
Rot. Bonds5

About 2-benzylsulfonyl-6-ethoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-benzylsulfonyl-6-ethoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 14254446) has the molecular formula C14H13N3O4S2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-benzylsulfonyl-6-ethoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-benzylsulfonyl-6-ethoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID14254446
Molecular FormulaC14H13N3O4S2
Molecular Weight351.41 g/mol
Exact Mass351.03
IUPAC Name2-benzylsulfonyl-6-ethoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCOc1cnc2sc(S(=O)(=O)Cc3ccccc3)nn2c1=O
InChIInChI=1S/C14H13N3O4S2/c1-2-21-11-8-15-13-17(12(11)18)16-14(22-13)23(19,20)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyGWOOQXOPHJCVST-UHFFFAOYSA-N
XLogP1.52
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-Benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 14254443
2-benzylthio-6-methoxy-5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one
CID 14254423
2-Benzylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 14254435
2-Benzylsulfonyl-6-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 14254436
2-Benzylsulfonyl-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 14254437
2-benzylsulfonyl-6-methoxy-5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one
CID 14254445
2-benzylsulfonyl-6-methyl-5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one
CID 15610912
2-Benzylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67867869
2-Benzylsulfonyl-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67867937
2-Benzylsulfanyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67868141
5H-1,3,4-Thiadiazolo[3,2-a]pyrimidin-5-one, 2-[[(4-methylphenyl)methyl]sulfonyl]-
CID 15610849

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-6-ethoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-benzylsulfonyl-6-ethoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 14254446) is 2-benzylsulfonyl-6-ethoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-benzylsulfonyl-6-ethoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-benzylsulfonyl-6-ethoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCOc1cnc2sc(S(=O)(=O)Cc3ccccc3)nn2c1=O.
What is the InChIKey of 2-benzylsulfonyl-6-ethoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GWOOQXOPHJCVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S2/c1-2-21-11-8-15-13-17(12(11)18)16-14(22-13)23(19,20)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3.
What are the key properties of 2-benzylsulfonyl-6-ethoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-benzylsulfonyl-6-ethoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 351.41 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-6-ethoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 14254446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).