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

C10H6N3O3PS2 — CID 141021820

IUPAC[2-amino-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate
SMILESCOc1c(SC#N)cc(OC#P=O)c2nc(N)sc12
InChIInChI=1S/C10H6N3O3PS2/c1-15-8-6(18-3-11)2-5(16-4-17-14)7-9(8)19-10(12)13-7/h2H,1H3,(H2,12,13)
InChIKeyXEKRESQZFOCQAC-UHFFFAOYSA-N
MW311.28 g/mol
LogP3.05
Rot. Bonds3

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

[2-amino-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate (PubChem CID 141021820) has the molecular formula C10H6N3O3PS2 and a molecular weight of 311.28 g/mol. Its IUPAC name is [2-amino-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate.

Molecular Properties

Compound Name[2-amino-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate
PubChem CID141021820
Molecular FormulaC10H6N3O3PS2
Molecular Weight311.28 g/mol
Exact Mass310.96
IUPAC Name[2-amino-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate
SMILESCOc1c(SC#N)cc(OC#P=O)c2nc(N)sc12
InChIInChI=1S/C10H6N3O3PS2/c1-15-8-6(18-3-11)2-5(16-4-17-14)7-9(8)19-10(12)13-7/h2H,1H3,(H2,12,13)
InChIKeyXEKRESQZFOCQAC-UHFFFAOYSA-N
XLogP3.05
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate
CID 141022063
[2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate
CID 141044471
7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine
CID 141044475
2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid
CID 141044486
(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate
CID 50880279
sodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate
CID 157421038
(2-amino-7-methyl-1,3-benzothiazol-6-yl) thiocyanate
CID 15473837
[2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate
CID 175674940
6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine
CID 96710251
5-methoxy-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2,7-diamine
CID 15180051
(6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane
CID 141044485
4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine
CID 22736978

Frequently Asked Questions

What is the IUPAC name of [2-amino-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate?
The IUPAC name of [2-amino-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate (CID 141021820) is [2-amino-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate.
What is the SMILES notation for [2-amino-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate?
The canonical SMILES for [2-amino-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate is COc1c(SC#N)cc(OC#P=O)c2nc(N)sc12.
What is the InChIKey of [2-amino-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate?
The InChIKey is XEKRESQZFOCQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N3O3PS2/c1-15-8-6(18-3-11)2-5(16-4-17-14)7-9(8)19-10(12)13-7/h2H,1H3,(H2,12,13).
What are the key properties of [2-amino-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate?
[2-amino-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate has a molecular weight of 311.28 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate is sourced from PubChem (CID 141021820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).