[2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate

C15H8N3O2PS2 — CID 141044471

IUPAC[2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate
SMILESN#CSc1cc(OC#P=O)c2nc(N)sc2c1-c1ccccc1
InChIInChI=1S/C15H8N3O2PS2/c16-7-22-11-6-10(20-8-21-19)13-14(23-15(17)18-13)12(11)9-4-2-1-3-5-9/h1-6H,(H2,17,18)
InChIKeyJGVIRJHSEFDQHM-UHFFFAOYSA-N
MW357.36 g/mol
LogP4.71
Rot. Bonds3

About [2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate

[2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate (PubChem CID 141044471) has the molecular formula C15H8N3O2PS2 and a molecular weight of 357.36 g/mol. Its IUPAC name is [2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate.

Molecular Properties

Compound Name[2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate
PubChem CID141044471
Molecular FormulaC15H8N3O2PS2
Molecular Weight357.36 g/mol
Exact Mass356.98
IUPAC Name[2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate
SMILESN#CSc1cc(OC#P=O)c2nc(N)sc2c1-c1ccccc1
InChIInChI=1S/C15H8N3O2PS2/c16-7-22-11-6-10(20-8-21-19)13-14(23-15(17)18-13)12(11)9-4-2-1-3-5-9/h1-6H,(H2,17,18)
InChIKeyJGVIRJHSEFDQHM-UHFFFAOYSA-N
XLogP4.71
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate?
The IUPAC name of [2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate (CID 141044471) is [2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate.
What is the SMILES notation for [2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate?
The canonical SMILES for [2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate is N#CSc1cc(OC#P=O)c2nc(N)sc2c1-c1ccccc1.
What is the InChIKey of [2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate?
The InChIKey is JGVIRJHSEFDQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N3O2PS2/c16-7-22-11-6-10(20-8-21-19)13-14(23-15(17)18-13)12(11)9-4-2-1-3-5-9/h1-6H,(H2,17,18).
What are the key properties of [2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate?
[2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate has a molecular weight of 357.36 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate is sourced from PubChem (CID 141044471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).