6-bromo-4-(diethylphosphorylmethoxy)-1,3-benzothiazol-2-amine

C12H16BrN2O2PS — CID 141029067

IUPAC6-bromo-4-(diethylphosphorylmethoxy)-1,3-benzothiazol-2-amine
SMILESCCP(=O)(CC)COc1cc(Br)cc2sc(N)nc12
InChIInChI=1S/C12H16BrN2O2PS/c1-3-18(16,4-2)7-17-9-5-8(13)6-10-11(9)15-12(14)19-10/h5-6H,3-4,7H2,1-2H3,(H2,14,15)
InChIKeyODWJWZWRIQTSRO-UHFFFAOYSA-N
MW363.22 g/mol
LogP4.38
Rot. Bonds5

About 6-bromo-4-(diethylphosphorylmethoxy)-1,3-benzothiazol-2-amine

6-bromo-4-(diethylphosphorylmethoxy)-1,3-benzothiazol-2-amine (PubChem CID 141029067) has the molecular formula C12H16BrN2O2PS and a molecular weight of 363.22 g/mol. Its IUPAC name is 6-bromo-4-(diethylphosphorylmethoxy)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-4-(diethylphosphorylmethoxy)-1,3-benzothiazol-2-amine
PubChem CID141029067
Molecular FormulaC12H16BrN2O2PS
Molecular Weight363.22 g/mol
Exact Mass361.99
IUPAC Name6-bromo-4-(diethylphosphorylmethoxy)-1,3-benzothiazol-2-amine
SMILESCCP(=O)(CC)COc1cc(Br)cc2sc(N)nc12
InChIInChI=1S/C12H16BrN2O2PS/c1-3-18(16,4-2)7-17-9-5-8(13)6-10-11(9)15-12(14)19-10/h5-6H,3-4,7H2,1-2H3,(H2,14,15)
InChIKeyODWJWZWRIQTSRO-UHFFFAOYSA-N
XLogP4.38
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 54.38
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-bromo-4-(diethylphosphorylmethoxy)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-4-(diethylphosphorylmethoxy)-1,3-benzothiazol-2-amine (CID 141029067) is 6-bromo-4-(diethylphosphorylmethoxy)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-4-(diethylphosphorylmethoxy)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-4-(diethylphosphorylmethoxy)-1,3-benzothiazol-2-amine is CCP(=O)(CC)COc1cc(Br)cc2sc(N)nc12.
What is the InChIKey of 6-bromo-4-(diethylphosphorylmethoxy)-1,3-benzothiazol-2-amine?
The InChIKey is ODWJWZWRIQTSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN2O2PS/c1-3-18(16,4-2)7-17-9-5-8(13)6-10-11(9)15-12(14)19-10/h5-6H,3-4,7H2,1-2H3,(H2,14,15).
What are the key properties of 6-bromo-4-(diethylphosphorylmethoxy)-1,3-benzothiazol-2-amine?
6-bromo-4-(diethylphosphorylmethoxy)-1,3-benzothiazol-2-amine has a molecular weight of 363.22 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(diethylphosphorylmethoxy)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 141029067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).