(6-phenyl-1,3-benzothiazol-2-yl)-[5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanone

C27H18N4O3S — CID 118322758

IUPAC(6-phenyl-1,3-benzothiazol-2-yl)-[5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanone
SMILESO=C(c1nnc(CCc2ncc(-c3ccccc3)o2)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C27H18N4O3S/c32-25(27-29-20-12-11-19(15-22(20)35-27)17-7-3-1-4-8-17)26-31-30-24(34-26)14-13-23-28-16-21(33-23)18-9-5-2-6-10-18/h1-12,15-16H,13-14H2
InChIKeySSHSIKMKNGYHRL-UHFFFAOYSA-N
MW478.53 g/mol
LogP6.02
Rot. Bonds7

About (6-phenyl-1,3-benzothiazol-2-yl)-[5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanone

(6-phenyl-1,3-benzothiazol-2-yl)-[5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanone (PubChem CID 118322758) has the molecular formula C27H18N4O3S and a molecular weight of 478.53 g/mol. Its IUPAC name is (6-phenyl-1,3-benzothiazol-2-yl)-[5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanone.

Molecular Properties

Compound Name(6-phenyl-1,3-benzothiazol-2-yl)-[5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanone
PubChem CID118322758
Molecular FormulaC27H18N4O3S
Molecular Weight478.53 g/mol
Exact Mass478.11
IUPAC Name(6-phenyl-1,3-benzothiazol-2-yl)-[5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanone
SMILESO=C(c1nnc(CCc2ncc(-c3ccccc3)o2)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C27H18N4O3S/c32-25(27-29-20-12-11-19(15-22(20)35-27)17-7-3-1-4-8-17)26-31-30-24(34-26)14-13-23-28-16-21(33-23)18-9-5-2-6-10-18/h1-12,15-16H,13-14H2
InChIKeySSHSIKMKNGYHRL-UHFFFAOYSA-N
XLogP6.02
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (6-phenyl-1,3-benzothiazol-2-yl)-[5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanone?
The IUPAC name of (6-phenyl-1,3-benzothiazol-2-yl)-[5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanone (CID 118322758) is (6-phenyl-1,3-benzothiazol-2-yl)-[5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanone.
What is the SMILES notation for (6-phenyl-1,3-benzothiazol-2-yl)-[5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanone?
The canonical SMILES for (6-phenyl-1,3-benzothiazol-2-yl)-[5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanone is O=C(c1nnc(CCc2ncc(-c3ccccc3)o2)o1)c1nc2ccc(-c3ccccc3)cc2s1.
What is the InChIKey of (6-phenyl-1,3-benzothiazol-2-yl)-[5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanone?
The InChIKey is SSHSIKMKNGYHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O3S/c32-25(27-29-20-12-11-19(15-22(20)35-27)17-7-3-1-4-8-17)26-31-30-24(34-26)14-13-23-28-16-21(33-23)18-9-5-2-6-10-18/h1-12,15-16H,13-14H2.
What are the key properties of (6-phenyl-1,3-benzothiazol-2-yl)-[5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanone?
(6-phenyl-1,3-benzothiazol-2-yl)-[5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanone has a molecular weight of 478.53 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenyl-1,3-benzothiazol-2-yl)-[5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanone is sourced from PubChem (CID 118322758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).