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

C13H10BrN3O3S — CID 4312765

IUPACN-[(5-bromofuran-2-yl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCN(N=Cc1ccc(Br)o1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H10BrN3O3S/c1-17(15-8-9-6-7-12(14)20-9)13-10-4-2-3-5-11(10)21(18,19)16-13/h2-8H,1H3
InChIKeyXEJJWUOFCRVCBE-UHFFFAOYSA-N
MW368.21 g/mol
LogP2.46
Rot. Bonds2

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

N-[(5-bromofuran-2-yl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 4312765) has the molecular formula C13H10BrN3O3S and a molecular weight of 368.21 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID4312765
Molecular FormulaC13H10BrN3O3S
Molecular Weight368.21 g/mol
Exact Mass366.96
IUPAC NameN-[(5-bromofuran-2-yl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCN(N=Cc1ccc(Br)o1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H10BrN3O3S/c1-17(15-8-9-6-7-12(14)20-9)13-10-4-2-3-5-11(10)21(18,19)16-13/h2-8H,1H3
InChIKeyXEJJWUOFCRVCBE-UHFFFAOYSA-N
XLogP2.46
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
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'}

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

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Related Compounds

2-Furaldehyde (1,1-dioxido-1,2-benzisothiazol-3-yl)(methyl)hydrazone
CID 9607640
5-Bromo-2-furaldehyde (1,1-dioxido-1,2-benzisothiazol-3-yl)(methyl)hydrazone
CID 9657276
3-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2-benzothiazole 1,1-dioxide
CID 9671313
3-{(2E)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl}-1,2-benzothiazole 1,1-dioxide
CID 9689235
5-Methyl-2-furaldehyde (1,1-dioxido-1,2-benzisothiazol-3-yl)(methyl)hydrazone
CID 9679305
3-[(2E)-2-{[5-(4-bromophenyl)furan-2-yl]methylidene}-1-(1,1-dioxido-1,2-benzothiazol-3-yl)hydrazinyl]propanenitrile
CID 6897953
N-(furan-2-ylmethylideneamino)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 4452115
CID 4614007
CID 4614007
N-[(5-bromofuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 5028145
CID 5097674
CID 5097674
2-[(2E)-2-[(5-bromofuran-2-yl)methylidene]-1-(1,1-dioxido-1,2-benzothiazol-3-yl)hydrazinyl]ethanol
CID 9630180
2-{(2E)-1-(1,1-dioxido-1,2-benzothiazol-3-yl)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl}ethanol
CID 9645835

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-[(5-bromofuran-2-yl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine (CID 4312765) is N-[(5-bromofuran-2-yl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[(5-bromofuran-2-yl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine is CN(N=Cc1ccc(Br)o1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[(5-bromofuran-2-yl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is XEJJWUOFCRVCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3S/c1-17(15-8-9-6-7-12(14)20-9)13-10-4-2-3-5-11(10)21(18,19)16-13/h2-8H,1H3.
What are the key properties of N-[(5-bromofuran-2-yl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
N-[(5-bromofuran-2-yl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 368.21 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 4312765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).