2-[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2-benzothiazol-3-one

C23H17N3O2S — CID 71508511

IUPAC2-[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1[C@@H](Cc1ccccc1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C23H17N3O2S/c27-23-18-13-7-8-14-20(18)29-26(23)19(15-16-9-3-1-4-10-16)22-25-24-21(28-22)17-11-5-2-6-12-17/h1-14,19H,15H2/t19-/m0/s1
InChIKeyAXETVSSANPSEGN-IBGZPJMESA-N
MW399.48 g/mol
LogP4.95
Rot. Bonds5

About 2-[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2-benzothiazol-3-one

2-[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2-benzothiazol-3-one (PubChem CID 71508511) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2-benzothiazol-3-one
PubChem CID71508511
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name2-[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1[C@@H](Cc1ccccc1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C23H17N3O2S/c27-23-18-13-7-8-14-20(18)29-26(23)19(15-16-9-3-1-4-10-16)22-25-24-21(28-22)17-11-5-2-6-12-17/h1-14,19H,15H2/t19-/m0/s1
InChIKeyAXETVSSANPSEGN-IBGZPJMESA-N
XLogP4.95
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2-benzothiazol-3-one (CID 71508511) is 2-[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1[C@@H](Cc1ccccc1)c1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2-benzothiazol-3-one?
The InChIKey is AXETVSSANPSEGN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H17N3O2S/c27-23-18-13-7-8-14-20(18)29-26(23)19(15-16-9-3-1-4-10-16)22-25-24-21(28-22)17-11-5-2-6-12-17/h1-14,19H,15H2/t19-/m0/s1.
What are the key properties of 2-[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2-benzothiazol-3-one?
2-[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2-benzothiazol-3-one has a molecular weight of 399.48 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 71508511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).