N,N-diethyl-3,3-difluoro-4-(6-methyl-1,3-benzothiazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine

C19H20BF2N3OS — CID 58291325

IUPACN,N-diethyl-3,3-difluoro-4-(6-methyl-1,3-benzothiazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine
SMILESCCN(CC)c1ccc2c(c1)O[B-](F)(F)[N+](c1nc3ccc(C)cc3s1)=C2
InChIInChI=1S/C19H20BF2N3OS/c1-4-24(5-2)15-8-7-14-12-25(20(21,22)26-17(14)11-15)19-23-16-9-6-13(3)10-18(16)27-19/h6-12H,4-5H2,1-3H3
InChIKeyXRJSJLCGLAUMBM-UHFFFAOYSA-N
MW387.26 g/mol
LogP4.98
Rot. Bonds4

About N,N-diethyl-3,3-difluoro-4-(6-methyl-1,3-benzothiazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine

N,N-diethyl-3,3-difluoro-4-(6-methyl-1,3-benzothiazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine (PubChem CID 58291325) has the molecular formula C19H20BF2N3OS and a molecular weight of 387.26 g/mol. Its IUPAC name is N,N-diethyl-3,3-difluoro-4-(6-methyl-1,3-benzothiazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine.

Molecular Properties

Compound NameN,N-diethyl-3,3-difluoro-4-(6-methyl-1,3-benzothiazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine
PubChem CID58291325
Molecular FormulaC19H20BF2N3OS
Molecular Weight387.26 g/mol
Exact Mass387.14
IUPAC NameN,N-diethyl-3,3-difluoro-4-(6-methyl-1,3-benzothiazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine
SMILESCCN(CC)c1ccc2c(c1)O[B-](F)(F)[N+](c1nc3ccc(C)cc3s1)=C2
InChIInChI=1S/C19H20BF2N3OS/c1-4-24(5-2)15-8-7-14-12-25(20(21,22)26-17(14)11-15)19-23-16-9-6-13(3)10-18(16)27-19/h6-12H,4-5H2,1-3H3
InChIKeyXRJSJLCGLAUMBM-UHFFFAOYSA-N
XLogP4.98
TPSA28.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3,3-difluoro-4-(6-methyl-1,3-benzothiazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine?
The IUPAC name of N,N-diethyl-3,3-difluoro-4-(6-methyl-1,3-benzothiazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine (CID 58291325) is N,N-diethyl-3,3-difluoro-4-(6-methyl-1,3-benzothiazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine.
What is the SMILES notation for N,N-diethyl-3,3-difluoro-4-(6-methyl-1,3-benzothiazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine?
The canonical SMILES for N,N-diethyl-3,3-difluoro-4-(6-methyl-1,3-benzothiazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine is CCN(CC)c1ccc2c(c1)O[B-](F)(F)[N+](c1nc3ccc(C)cc3s1)=C2.
What is the InChIKey of N,N-diethyl-3,3-difluoro-4-(6-methyl-1,3-benzothiazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine?
The InChIKey is XRJSJLCGLAUMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BF2N3OS/c1-4-24(5-2)15-8-7-14-12-25(20(21,22)26-17(14)11-15)19-23-16-9-6-13(3)10-18(16)27-19/h6-12H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-3,3-difluoro-4-(6-methyl-1,3-benzothiazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine?
N,N-diethyl-3,3-difluoro-4-(6-methyl-1,3-benzothiazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine has a molecular weight of 387.26 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3,3-difluoro-4-(6-methyl-1,3-benzothiazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine is sourced from PubChem (CID 58291325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).