7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine

C11H11N2O2PS — CID 141044475

IUPAC7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine
SMILESCCc1c(C)cc(OC#P=O)c2nc(N)sc12
InChIInChI=1S/C11H11N2O2PS/c1-3-7-6(2)4-8(15-5-16-14)9-10(7)17-11(12)13-9/h4H,3H2,1-2H3,(H2,12,13)
InChIKeyLDUQMEYXVQVKEP-UHFFFAOYSA-N
MW266.26 g/mol
LogP3.34
Rot. Bonds2

About 7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine

7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine (PubChem CID 141044475) has the molecular formula C11H11N2O2PS and a molecular weight of 266.26 g/mol. Its IUPAC name is 7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine
PubChem CID141044475
Molecular FormulaC11H11N2O2PS
Molecular Weight266.26 g/mol
Exact Mass266.03
IUPAC Name7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine
SMILESCCc1c(C)cc(OC#P=O)c2nc(N)sc12
InChIInChI=1S/C11H11N2O2PS/c1-3-7-6(2)4-8(15-5-16-14)9-10(7)17-11(12)13-9/h4H,3H2,1-2H3,(H2,12,13)
InChIKeyLDUQMEYXVQVKEP-UHFFFAOYSA-N
XLogP3.34
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate
CID 141021820
[2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate
CID 141044471
2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid
CID 141044486
6-ethyl-4-methyl-7-propan-2-yl-1,3-benzothiazol-2-amine
CID 170676483
(6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane
CID 141044485
CID 89301281
CID 89301281
5-methoxy-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2,7-diamine
CID 15180051
7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine
CID 96710265
methyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate
CID 175708687
5,7-dimethyl-1,3-benzothiazol-2-amine
CID 2049896
5,7-dimethyl-4-propan-2-yloxy-1,3-benzothiazol-2-amine
CID 82549825

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine?
The IUPAC name of 7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine (CID 141044475) is 7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine is CCc1c(C)cc(OC#P=O)c2nc(N)sc12.
What is the InChIKey of 7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine?
The InChIKey is LDUQMEYXVQVKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2O2PS/c1-3-7-6(2)4-8(15-5-16-14)9-10(7)17-11(12)13-9/h4H,3H2,1-2H3,(H2,12,13).
What are the key properties of 7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine?
7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine has a molecular weight of 266.26 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 141044475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).