(NE)-N-(2-bromo-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-ylidene)hydroxylamine

C9H11BrN2OS — CID 87209081

IUPAC(NE)-N-(2-bromo-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-ylidene)hydroxylamine
SMILESCC1(C)C/C(=N\O)c2sc(Br)nc2C1
InChIInChI=1S/C9H11BrN2OS/c1-9(2)3-5-7(6(4-9)12-13)14-8(10)11-5/h13H,3-4H2,1-2H3/b12-6+
InChIKeyHUWYABFKYNLUHM-WUXMJOGZSA-N
MW275.17 g/mol
LogP3.06
Rot. Bonds

About (NE)-N-(2-bromo-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-ylidene)hydroxylamine

(NE)-N-(2-bromo-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-ylidene)hydroxylamine (PubChem CID 87209081) has the molecular formula C9H11BrN2OS and a molecular weight of 275.17 g/mol. Its IUPAC name is (NE)-N-(2-bromo-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(2-bromo-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-ylidene)hydroxylamine
PubChem CID87209081
Molecular FormulaC9H11BrN2OS
Molecular Weight275.17 g/mol
Exact Mass273.98
IUPAC Name(NE)-N-(2-bromo-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-ylidene)hydroxylamine
SMILESCC1(C)C/C(=N\O)c2sc(Br)nc2C1
InChIInChI=1S/C9H11BrN2OS/c1-9(2)3-5-7(6(4-9)12-13)14-8(10)11-5/h13H,3-4H2,1-2H3/b12-6+
InChIKeyHUWYABFKYNLUHM-WUXMJOGZSA-N
XLogP3.06
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (NE)-N-(2-bromo-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(2-bromo-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-ylidene)hydroxylamine (CID 87209081) is (NE)-N-(2-bromo-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(2-bromo-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(2-bromo-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-ylidene)hydroxylamine is CC1(C)C/C(=N\O)c2sc(Br)nc2C1.
What is the InChIKey of (NE)-N-(2-bromo-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-ylidene)hydroxylamine?
The InChIKey is HUWYABFKYNLUHM-WUXMJOGZSA-N. The full InChI is InChI=1S/C9H11BrN2OS/c1-9(2)3-5-7(6(4-9)12-13)14-8(10)11-5/h13H,3-4H2,1-2H3/b12-6+.
What are the key properties of (NE)-N-(2-bromo-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-ylidene)hydroxylamine?
(NE)-N-(2-bromo-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-ylidene)hydroxylamine has a molecular weight of 275.17 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(2-bromo-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-ylidene)hydroxylamine is sourced from PubChem (CID 87209081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).