2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

C20H14N4O2S2 — CID 8934506

IUPAC2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSc2nnc(Cc3ccccc3)o2)nc2sc3ccccc3n12
InChIInChI=1S/C20H14N4O2S2/c25-18-11-14(21-19-24(18)15-8-4-5-9-16(15)28-19)12-27-20-23-22-17(26-20)10-13-6-2-1-3-7-13/h1-9,11H,10,12H2
InChIKeyLAKLZLVXEZMBEK-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.18
Rot. Bonds5

About 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 8934506) has the molecular formula C20H14N4O2S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID8934506
Molecular FormulaC20H14N4O2S2
Molecular Weight406.49 g/mol
Exact Mass406.06
IUPAC Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSc2nnc(Cc3ccccc3)o2)nc2sc3ccccc3n12
InChIInChI=1S/C20H14N4O2S2/c25-18-11-14(21-19-24(18)15-8-4-5-9-16(15)28-19)12-27-20-23-22-17(26-20)10-13-6-2-1-3-7-13/h1-9,11H,10,12H2
InChIKeyLAKLZLVXEZMBEK-UHFFFAOYSA-N
XLogP4.18
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 8934506) is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is O=c1cc(CSc2nnc(Cc3ccccc3)o2)nc2sc3ccccc3n12.
What is the InChIKey of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is LAKLZLVXEZMBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S2/c25-18-11-14(21-19-24(18)15-8-4-5-9-16(15)28-19)12-27-20-23-22-17(26-20)10-13-6-2-1-3-7-13/h1-9,11H,10,12H2.
What are the key properties of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 406.49 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 8934506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).