2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole

C12H9N3O2S — CID 53495028

IUPAC2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(SCc3ncco3)o2)cc1
InChIInChI=1S/C12H9N3O2S/c1-2-4-9(5-3-1)11-14-15-12(17-11)18-8-10-13-6-7-16-10/h1-7H,8H2
InChIKeyBTSSBVUPNHUCMI-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.02
Rot. Bonds4

About 2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole

2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole (PubChem CID 53495028) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole
PubChem CID53495028
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(SCc3ncco3)o2)cc1
InChIInChI=1S/C12H9N3O2S/c1-2-4-9(5-3-1)11-14-15-12(17-11)18-8-10-13-6-7-16-10/h1-7H,8H2
InChIKeyBTSSBVUPNHUCMI-UHFFFAOYSA-N
XLogP3.02
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 139079587
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 31048483
2-(2-bromophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29183417
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 31407605
2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 19060730
2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 121290391
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
2-[(3-phenylphenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212253
2-tert-butylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 166005373
2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060735
2-(2-methylfuran-3-yl)-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 16611496

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole (CID 53495028) is 2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole is c1ccc(-c2nnc(SCc3ncco3)o2)cc1.
What is the InChIKey of 2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole?
The InChIKey is BTSSBVUPNHUCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c1-2-4-9(5-3-1)11-14-15-12(17-11)18-8-10-13-6-7-16-10/h1-7H,8H2.
What are the key properties of 2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole?
2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole has a molecular weight of 259.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 53495028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).