5-[[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile

C18H12N4O2S2 — CID 68663367

IUPAC5-[[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CSc2nnc(-c3ccc4ncsc4c3)o2)cc1C#N
InChIInChI=1S/C18H12N4O2S2/c1-23-15-5-2-11(6-13(15)8-19)9-25-18-22-21-17(24-18)12-3-4-14-16(7-12)26-10-20-14/h2-7,10H,9H2,1H3
InChIKeyLYFWVTGRWUJUEB-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.52
Rot. Bonds5

About 5-[[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile

5-[[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile (PubChem CID 68663367) has the molecular formula C18H12N4O2S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-[[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile
PubChem CID68663367
Molecular FormulaC18H12N4O2S2
Molecular Weight380.45 g/mol
Exact Mass380.04
IUPAC Name5-[[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CSc2nnc(-c3ccc4ncsc4c3)o2)cc1C#N
InChIInChI=1S/C18H12N4O2S2/c1-23-15-5-2-11(6-13(15)8-19)9-25-18-22-21-17(24-18)12-3-4-14-16(7-12)26-10-20-14/h2-7,10H,9H2,1H3
InChIKeyLYFWVTGRWUJUEB-UHFFFAOYSA-N
XLogP4.52
TPSA84.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile (CID 68663367) is 5-[[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile is COc1ccc(CSc2nnc(-c3ccc4ncsc4c3)o2)cc1C#N.
What is the InChIKey of 5-[[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile?
The InChIKey is LYFWVTGRWUJUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2S2/c1-23-15-5-2-11(6-13(15)8-19)9-25-18-22-21-17(24-18)12-3-4-14-16(7-12)26-10-20-14/h2-7,10H,9H2,1H3.
What are the key properties of 5-[[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile?
5-[[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile has a molecular weight of 380.45 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 68663367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).