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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 17867
CID 17867
CID 539510
CID 539510
CID 4178773
CID 4178773
CID 2819294
CID 2819294
CID 1319216
CID 1319216
CID 714637
CID 714637
CID 2872676
CID 2872676
CID 1035430
CID 1035430
CID 434526
CID 434526
CID 893747
CID 893747
CID 2403395
CID 2403395
CID 1912462
CID 1912462

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).