4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-chlorobenzonitrile

C14H8ClN3OS — CID 62945410

IUPAC4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(Sc2nc3ccc(N)cc3o2)cc1Cl
InChIInChI=1S/C14H8ClN3OS/c15-11-6-10(3-1-8(11)7-16)20-14-18-12-4-2-9(17)5-13(12)19-14/h1-6H,17H2
InChIKeyXMOOZNGYOMEOME-UHFFFAOYSA-N
MW301.76 g/mol
LogP4.09
Rot. Bonds2

About 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-chlorobenzonitrile

4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-chlorobenzonitrile (PubChem CID 62945410) has the molecular formula C14H8ClN3OS and a molecular weight of 301.76 g/mol. Its IUPAC name is 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-chlorobenzonitrile
PubChem CID62945410
Molecular FormulaC14H8ClN3OS
Molecular Weight301.76 g/mol
Exact Mass301.01
IUPAC Name4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(Sc2nc3ccc(N)cc3o2)cc1Cl
InChIInChI=1S/C14H8ClN3OS/c15-11-6-10(3-1-8(11)7-16)20-14-18-12-4-2-9(17)5-13(12)19-14/h1-6H,17H2
InChIKeyXMOOZNGYOMEOME-UHFFFAOYSA-N
XLogP4.09
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-chlorobenzonitrile?
The IUPAC name of 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-chlorobenzonitrile (CID 62945410) is 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-chlorobenzonitrile is N#Cc1ccc(Sc2nc3ccc(N)cc3o2)cc1Cl.
What is the InChIKey of 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-chlorobenzonitrile?
The InChIKey is XMOOZNGYOMEOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3OS/c15-11-6-10(3-1-8(11)7-16)20-14-18-12-4-2-9(17)5-13(12)19-14/h1-6H,17H2.
What are the key properties of 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-chlorobenzonitrile?
4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-chlorobenzonitrile has a molecular weight of 301.76 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-chlorobenzonitrile is sourced from PubChem (CID 62945410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).