4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile

C14H14N2OS — CID 104632304

IUPAC4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile
SMILESN#CC1(Cc2nc3ccccc3s2)CCOCC1
InChIInChI=1S/C14H14N2OS/c15-10-14(5-7-17-8-6-14)9-13-16-11-3-1-2-4-12(11)18-13/h1-4H,5-9H2
InChIKeyNJQDFDRZCYMYHO-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.16
Rot. Bonds2

About 4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile

4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile (PubChem CID 104632304) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile
PubChem CID104632304
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile
SMILESN#CC1(Cc2nc3ccccc3s2)CCOCC1
InChIInChI=1S/C14H14N2OS/c15-10-14(5-7-17-8-6-14)9-13-16-11-3-1-2-4-12(11)18-13/h1-4H,5-9H2
InChIKeyNJQDFDRZCYMYHO-UHFFFAOYSA-N
XLogP3.16
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile (CID 104632304) is 4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile is N#CC1(Cc2nc3ccccc3s2)CCOCC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile?
The InChIKey is NJQDFDRZCYMYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c15-10-14(5-7-17-8-6-14)9-13-16-11-3-1-2-4-12(11)18-13/h1-4H,5-9H2.
What are the key properties of 4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile?
4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile has a molecular weight of 258.35 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile is sourced from PubChem (CID 104632304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).