N-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine

C12H8BrN3O3S — CID 5028145

IUPACN-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(NN=Cc2ccc(Br)o2)c2ccccc21
InChIInChI=1S/C12H8BrN3O3S/c13-11-6-5-8(19-11)7-14-15-12-9-3-1-2-4-10(9)20(17,18)16-12/h1-7H,(H,15,16)
InChIKeyYJNRVVWPILYMNE-UHFFFAOYSA-N
MW354.19 g/mol
LogP2.11
Rot. Bonds2

About N-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine

N-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 5028145) has the molecular formula C12H8BrN3O3S and a molecular weight of 354.19 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID5028145
Molecular FormulaC12H8BrN3O3S
Molecular Weight354.19 g/mol
Exact Mass352.95
IUPAC NameN-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(NN=Cc2ccc(Br)o2)c2ccccc21
InChIInChI=1S/C12H8BrN3O3S/c13-11-6-5-8(19-11)7-14-15-12-9-3-1-2-4-10(9)20(17,18)16-12/h1-7H,(H,15,16)
InChIKeyYJNRVVWPILYMNE-UHFFFAOYSA-N
XLogP2.11
TPSA84.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine (CID 5028145) is N-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine is O=S1(=O)N=C(NN=Cc2ccc(Br)o2)c2ccccc21.
What is the InChIKey of N-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is YJNRVVWPILYMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O3S/c13-11-6-5-8(19-11)7-14-15-12-9-3-1-2-4-10(9)20(17,18)16-12/h1-7H,(H,15,16).
What are the key properties of N-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
N-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 354.19 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 5028145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).