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

C9H6ClN2O2PS — CID 141021894

IUPAC6-chloro-7-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine
SMILESCc1c(Cl)cc(OC#P=O)c2nc(N)sc12
InChIInChI=1S/C9H6ClN2O2PS/c1-4-5(10)2-6(14-3-15-13)7-8(4)16-9(11)12-7/h2H,1H3,(H2,11,12)
InChIKeyUVLRJMMBIDNYMS-UHFFFAOYSA-N
MW272.65 g/mol
LogP3.43
Rot. Bonds1

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

6-chloro-7-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine (PubChem CID 141021894) has the molecular formula C9H6ClN2O2PS and a molecular weight of 272.65 g/mol. Its IUPAC name is 6-chloro-7-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-7-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine
PubChem CID141021894
Molecular FormulaC9H6ClN2O2PS
Molecular Weight272.65 g/mol
Exact Mass271.96
IUPAC Name6-chloro-7-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine
SMILESCc1c(Cl)cc(OC#P=O)c2nc(N)sc12
InChIInChI=1S/C9H6ClN2O2PS/c1-4-5(10)2-6(14-3-15-13)7-8(4)16-9(11)12-7/h2H,1H3,(H2,11,12)
InChIKeyUVLRJMMBIDNYMS-UHFFFAOYSA-N
XLogP3.43
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.65
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-7-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine (CID 141021894) is 6-chloro-7-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-7-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-7-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine is Cc1c(Cl)cc(OC#P=O)c2nc(N)sc12.
What is the InChIKey of 6-chloro-7-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine?
The InChIKey is UVLRJMMBIDNYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN2O2PS/c1-4-5(10)2-6(14-3-15-13)7-8(4)16-9(11)12-7/h2H,1H3,(H2,11,12).
What are the key properties of 6-chloro-7-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine?
6-chloro-7-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine has a molecular weight of 272.65 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 141021894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).