6-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine

C15H11BrFN3O2S — CID 135352716

IUPAC6-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCN(/N=C/c1ccc(F)cc1)C1=NS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C15H11BrFN3O2S/c1-20(18-9-10-2-5-12(17)6-3-10)15-13-7-4-11(16)8-14(13)23(21,22)19-15/h2-9H,1H3/b18-9+
InChIKeyXWVNVNSNGKYZNZ-GIJQJNRQSA-N
MW396.24 g/mol
LogP3.00
Rot. Bonds2

About 6-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine

6-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 135352716) has the molecular formula C15H11BrFN3O2S and a molecular weight of 396.24 g/mol. Its IUPAC name is 6-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name6-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID135352716
Molecular FormulaC15H11BrFN3O2S
Molecular Weight396.24 g/mol
Exact Mass394.97
IUPAC Name6-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCN(/N=C/c1ccc(F)cc1)C1=NS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C15H11BrFN3O2S/c1-20(18-9-10-2-5-12(17)6-3-10)15-13-7-4-11(16)8-14(13)23(21,22)19-15/h2-9H,1H3/b18-9+
InChIKeyXWVNVNSNGKYZNZ-GIJQJNRQSA-N
XLogP3.00
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of 6-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine (CID 135352716) is 6-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for 6-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for 6-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine is CN(/N=C/c1ccc(F)cc1)C1=NS(=O)(=O)c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is XWVNVNSNGKYZNZ-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H11BrFN3O2S/c1-20(18-9-10-2-5-12(17)6-3-10)15-13-7-4-11(16)8-14(13)23(21,22)19-15/h2-9H,1H3/b18-9+.
What are the key properties of 6-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
6-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 396.24 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 135352716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).