5-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one

C16H11ClN4O3S — CID 50745349

IUPAC5-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one
SMILESCc1cc2nc(CSc3nnc(-c4cccc(Cl)c4)o3)cc(=O)n2o1
InChIInChI=1S/C16H11ClN4O3S/c1-9-5-13-18-12(7-14(22)21(13)24-9)8-25-16-20-19-15(23-16)10-3-2-4-11(17)6-10/h2-7H,8H2,1H3
InChIKeySBDHAIUMPLJTDU-UHFFFAOYSA-N
MW374.81 g/mol
LogP3.59
Rot. Bonds4

About 5-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one

5-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one (PubChem CID 50745349) has the molecular formula C16H11ClN4O3S and a molecular weight of 374.81 g/mol. Its IUPAC name is 5-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one
PubChem CID50745349
Molecular FormulaC16H11ClN4O3S
Molecular Weight374.81 g/mol
Exact Mass374.02
IUPAC Name5-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one
SMILESCc1cc2nc(CSc3nnc(-c4cccc(Cl)c4)o3)cc(=O)n2o1
InChIInChI=1S/C16H11ClN4O3S/c1-9-5-13-18-12(7-14(22)21(13)24-9)8-25-16-20-19-15(23-16)10-3-2-4-11(17)6-10/h2-7H,8H2,1H3
InChIKeySBDHAIUMPLJTDU-UHFFFAOYSA-N
XLogP3.59
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
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CID 7556695
2-(3-chlorophenyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-oxadiazole
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CID 110005231
2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
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2-(3-chlorophenyl)-5-(ethoxymethylsulfanyl)-1,3,4-oxadiazole
CID 100686773
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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one?
The IUPAC name of 5-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one (CID 50745349) is 5-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one?
The canonical SMILES for 5-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one is Cc1cc2nc(CSc3nnc(-c4cccc(Cl)c4)o3)cc(=O)n2o1.
What is the InChIKey of 5-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one?
The InChIKey is SBDHAIUMPLJTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O3S/c1-9-5-13-18-12(7-14(22)21(13)24-9)8-25-16-20-19-15(23-16)10-3-2-4-11(17)6-10/h2-7H,8H2,1H3.
What are the key properties of 5-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one?
5-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one has a molecular weight of 374.81 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one is sourced from PubChem (CID 50745349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).