(3S)-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]oxolan-2-one

C20H14N4O4S — CID 118461337

IUPAC(3S)-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]oxolan-2-one
SMILESO=C(c1nnc(N[C@H]2CCOC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C20H14N4O4S/c25-16(17-23-24-20(28-17)22-14-8-9-27-19(14)26)18-21-13-7-6-12(10-15(13)29-18)11-4-2-1-3-5-11/h1-7,10,14H,8-9H2,(H,22,24)/t14-/m0/s1
InChIKeyROIMVYPUMGKLRM-AWEZNQCLSA-N
MW406.42 g/mol
LogP3.30
Rot. Bonds5

About (3S)-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]oxolan-2-one

(3S)-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]oxolan-2-one (PubChem CID 118461337) has the molecular formula C20H14N4O4S and a molecular weight of 406.42 g/mol. Its IUPAC name is (3S)-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]oxolan-2-one
PubChem CID118461337
Molecular FormulaC20H14N4O4S
Molecular Weight406.42 g/mol
Exact Mass406.07
IUPAC Name(3S)-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]oxolan-2-one
SMILESO=C(c1nnc(N[C@H]2CCOC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C20H14N4O4S/c25-16(17-23-24-20(28-17)22-14-8-9-27-19(14)26)18-21-13-7-6-12(10-15(13)29-18)11-4-2-1-3-5-11/h1-7,10,14H,8-9H2,(H,22,24)/t14-/m0/s1
InChIKeyROIMVYPUMGKLRM-AWEZNQCLSA-N
XLogP3.30
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]oxolan-2-one?
The IUPAC name of (3S)-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]oxolan-2-one (CID 118461337) is (3S)-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]oxolan-2-one.
What is the SMILES notation for (3S)-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]oxolan-2-one?
The canonical SMILES for (3S)-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]oxolan-2-one is O=C(c1nnc(N[C@H]2CCOC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1.
What is the InChIKey of (3S)-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]oxolan-2-one?
The InChIKey is ROIMVYPUMGKLRM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H14N4O4S/c25-16(17-23-24-20(28-17)22-14-8-9-27-19(14)26)18-21-13-7-6-12(10-15(13)29-18)11-4-2-1-3-5-11/h1-7,10,14H,8-9H2,(H,22,24)/t14-/m0/s1.
What are the key properties of (3S)-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]oxolan-2-one?
(3S)-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]oxolan-2-one has a molecular weight of 406.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]oxolan-2-one is sourced from PubChem (CID 118461337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).