2-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetonitrile

C13H9N3OS2 — CID 914556

IUPAC2-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1nc(CSc2nc3ccccc3o2)cs1
InChIInChI=1S/C13H9N3OS2/c14-6-5-12-15-9(7-18-12)8-19-13-16-10-3-1-2-4-11(10)17-13/h1-4,7H,5,8H2
InChIKeyUFEBPZQWCNTARP-UHFFFAOYSA-N
MW287.37 g/mol
LogP3.64
Rot. Bonds4

About 2-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetonitrile

2-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 914556) has the molecular formula C13H9N3OS2 and a molecular weight of 287.37 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID914556
Molecular FormulaC13H9N3OS2
Molecular Weight287.37 g/mol
Exact Mass287.02
IUPAC Name2-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1nc(CSc2nc3ccccc3o2)cs1
InChIInChI=1S/C13H9N3OS2/c14-6-5-12-15-9(7-18-12)8-19-13-16-10-3-1-2-4-11(10)17-13/h1-4,7H,5,8H2
InChIKeyUFEBPZQWCNTARP-UHFFFAOYSA-N
XLogP3.64
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetonitrile (CID 914556) is 2-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetonitrile is N#CCc1nc(CSc2nc3ccccc3o2)cs1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is UFEBPZQWCNTARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3OS2/c14-6-5-12-15-9(7-18-12)8-19-13-16-10-3-1-2-4-11(10)17-13/h1-4,7H,5,8H2.
What are the key properties of 2-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetonitrile?
2-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 287.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 914556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).